Command line
python /home/saxelrod/Repo/projects/chemprop/chemprop/train.py --config_path /home/saxelrod/chemprop_cov_2/models/schnet_feat_feats_no_mpnn_from_auc/config.json --data_path /home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv --dataset_type classification
Args
{'activation': 'ReLU',
 'aggregation': 'mean',
 'aggregation_norm': 100,
 'atom_descriptors': None,
 'atom_descriptors_path': None,
 'atom_descriptors_size': 0,
 'atom_features_size': 0,
 'atom_messages': False,
 'batch_size': 50,
 'bias': False,
 'cache_cutoff': 10000,
 'checkpoint_dir': None,
 'checkpoint_path': None,
 'checkpoint_paths': None,
 'class_balance': True,
 'config_path': '/home/saxelrod/chemprop_cov_2/models/schnet_feat_feats_no_mpnn_from_auc/config.json',
 'crossval_index_dir': None,
 'crossval_index_file': None,
 'crossval_index_sets': None,
 'cuda': True,
 'data_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv',
 'dataset_type': 'classification',
 'depth': 6,
 'device': device(type='cuda', index=1),
 'dropout': 0.0,
 'ensemble_size': 1,
 'epochs': 300,
 'extra_metrics': [],
 'features_generator': None,
 'features_only': True,
 'features_path': ['/home/saxelrod/chemprop_cov_2/features/schnet_feat/train_auc.npz'],
 'features_scaling': False,
 'features_size': None,
 'ffn_hidden_size': 1300,
 'ffn_num_layers': 3,
 'final_lr': 0.0001,
 'folds_file': None,
 'gpu': 1,
 'grad_clip': None,
 'hidden_size': 1300,
 'ignore_columns': None,
 'init_lr': 0.0001,
 'log_frequency': 10,
 'max_data_size': None,
 'max_lr': 0.001,
 'metric': 'auc',
 'metrics': ['auc'],
 'minimize_score': False,
 'mpn_shared': False,
 'multiclass_num_classes': 3,
 'no_cache_mol': False,
 'no_cuda': False,
 'no_features_scaling': True,
 'num_folds': 10,
 'num_lrs': 1,
 'num_tasks': 1,
 'num_workers': 8,
 'number_of_molecules': 1,
 'pytorch_seed': 0,
 'quiet': True,
 'save_dir': '/home/saxelrod/chemprop_cov_2/models/schnet_feat_feats_no_mpnn_from_auc',
 'save_preds': False,
 'save_smiles_splits': False,
 'seed': 0,
 'separate_test_features_path': ['/home/saxelrod/chemprop_cov_2/features/schnet_feat/test_auc.npz'],
 'separate_test_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/test_full.csv',
 'separate_val_features_path': ['/home/saxelrod/chemprop_cov_2/features/schnet_feat/val_auc.npz'],
 'separate_val_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/val_full.csv',
 'show_individual_scores': False,
 'smiles_columns': [None],
 'split_sizes': (0.8, 0.1, 0.1),
 'split_type': 'random',
 'target_columns': None,
 'task_names': ['sars_cov_two_cl_protease_active'],
 'test': False,
 'test_fold_index': None,
 'train_data_size': None,
 'undirected': False,
 'use_input_features': True,
 'val_fold_index': None,
 'warmup_epochs': 2.0}
Loading data
Number of tasks = 1
Fold 0
Splitting data with seed 0
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1200, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1300, out_features=1300, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.0, inplace=False)
    (7): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 3,253,901
Moving model to cuda
Epoch 0
Validation auc = 0.579812
Epoch 1
Validation auc = 0.747887
Epoch 2
Validation auc = 0.732394
Epoch 3
Validation auc = 0.730516
Epoch 4
Loss = 6.6504e-01, PNorm = 50.5439, GNorm = 11.3421, lr_0 = 6.5000e-04
Validation auc = 0.735211
Epoch 5
Validation auc = 0.754460
Epoch 6
Validation auc = 0.738028
Epoch 7
Validation auc = 0.724413
Epoch 8
Validation auc = 0.702347
Epoch 9
Loss = 2.3909e-01, PNorm = 50.6720, GNorm = 3.2332, lr_0 = 9.9743e-04
Validation auc = 0.681690
Epoch 10
Validation auc = 0.677465
Epoch 11
Validation auc = 0.690610
Epoch 12
Validation auc = 0.716432
Epoch 13
Validation auc = 0.702347
Epoch 14
Loss = 1.7334e-01, PNorm = 50.8136, GNorm = 2.2020, lr_0 = 9.8890e-04
Validation auc = 0.698592
Epoch 15
Validation auc = 0.690141
Epoch 16
Validation auc = 0.702347
Epoch 17
Validation auc = 0.713146
Epoch 18
Validation auc = 0.723944
Epoch 19
Loss = 7.8267e-02, PNorm = 50.9208, GNorm = 1.9736, lr_0 = 9.8045e-04
Validation auc = 0.734272
Epoch 20
Validation auc = 0.727230
Epoch 21
Validation auc = 0.683568
Epoch 22
Validation auc = 0.665258
Epoch 23
Validation auc = 0.671831
Epoch 24
Loss = 8.4339e-02, PNorm = 51.0027, GNorm = 2.5553, lr_0 = 9.7207e-04
Validation auc = 0.691549
Epoch 25
Validation auc = 0.707981
Epoch 26
Validation auc = 0.712207
Epoch 27
Validation auc = 0.711737
Epoch 28
Validation auc = 0.690610
Epoch 29
Loss = 1.1926e-01, PNorm = 51.0673, GNorm = 0.8799, lr_0 = 9.6376e-04
Validation auc = 0.684507
Epoch 30
Validation auc = 0.677465
Epoch 31
Validation auc = 0.695305
Epoch 32
Validation auc = 0.715493
Epoch 33
Validation auc = 0.720188
Epoch 34
Loss = 9.6927e-02, PNorm = 51.1225, GNorm = 3.0112, lr_0 = 9.5552e-04
Validation auc = 0.718310
Epoch 35
Validation auc = 0.701878
Epoch 36
Validation auc = 0.698122
Epoch 37
Validation auc = 0.669953
Epoch 38
Validation auc = 0.646948
Epoch 39
Loss = 6.1924e-02, PNorm = 51.1731, GNorm = 0.6384, lr_0 = 9.4735e-04
Validation auc = 0.670423
Epoch 40
Validation auc = 0.673709
Epoch 41
Validation auc = 0.674648
Epoch 42
Validation auc = 0.678873
Epoch 43
Validation auc = 0.693427
Epoch 44
Loss = 2.0233e-02, PNorm = 51.2231, GNorm = 0.5969, lr_0 = 9.3925e-04
Validation auc = 0.707512
Epoch 45
Validation auc = 0.701878
Epoch 46
Validation auc = 0.700000
Epoch 47
Validation auc = 0.703756
Epoch 48
Validation auc = 0.713615
Epoch 49
Loss = 2.0416e-02, PNorm = 51.2809, GNorm = 0.7584, lr_0 = 9.3122e-04
Validation auc = 0.736620
Epoch 50
Validation auc = 0.739906
Epoch 51
Validation auc = 0.707981
Epoch 52
Validation auc = 0.700939
Epoch 53
Validation auc = 0.701408
Epoch 54
Loss = 6.4741e-02, PNorm = 51.3518, GNorm = 2.1764, lr_0 = 9.2326e-04
Validation auc = 0.695775
Epoch 55
Validation auc = 0.688263
Epoch 56
Validation auc = 0.684507
Epoch 57
Validation auc = 0.687324
Epoch 58
Validation auc = 0.692488
Epoch 59
Loss = 4.5012e-02, PNorm = 51.4158, GNorm = 1.6743, lr_0 = 9.1537e-04
Validation auc = 0.697653
Epoch 60
Validation auc = 0.704695
Epoch 61
Validation auc = 0.711737
Epoch 62
Validation auc = 0.713615
Epoch 63
Validation auc = 0.712207
Epoch 64
Loss = 1.0308e-01, PNorm = 51.4642, GNorm = 3.0322, lr_0 = 9.0754e-04
Validation auc = 0.698122
Epoch 65
Validation auc = 0.689671
Epoch 66
Validation auc = 0.676526
Epoch 67
Validation auc = 0.669953
Epoch 68
Validation auc = 0.668545
Epoch 69
Loss = 3.4839e-02, PNorm = 51.5011, GNorm = 0.4895, lr_0 = 8.9978e-04
Validation auc = 0.669484
Epoch 70
Validation auc = 0.676526
Epoch 71
Validation auc = 0.688732
Epoch 72
Validation auc = 0.694836
Epoch 73
Validation auc = 0.706103
Epoch 74
Loss = 1.1429e-02, PNorm = 51.5402, GNorm = 0.2880, lr_0 = 8.9209e-04
Validation auc = 0.705164
Epoch 75
Validation auc = 0.703286
Epoch 76
Validation auc = 0.699061
Epoch 77
Validation auc = 0.695775
Epoch 78
Validation auc = 0.688732
Epoch 79
Loss = 1.9704e-02, PNorm = 51.5729, GNorm = 0.9405, lr_0 = 8.8447e-04
Validation auc = 0.686385
Epoch 80
Validation auc = 0.685915
Epoch 81
Validation auc = 0.684977
Epoch 82
Validation auc = 0.691549
Epoch 83
Validation auc = 0.698592
Epoch 84
Loss = 2.9886e-02, PNorm = 51.5985, GNorm = 0.1371, lr_0 = 8.7691e-04
Validation auc = 0.707512
Epoch 85
Validation auc = 0.710798
Epoch 86
Validation auc = 0.707981
Epoch 87
Validation auc = 0.700939
Epoch 88
Validation auc = 0.687793
Epoch 89
Loss = 1.0244e-02, PNorm = 51.6238, GNorm = 0.3093, lr_0 = 8.6941e-04
Validation auc = 0.690141
Epoch 90
Validation auc = 0.693897
Epoch 91
Validation auc = 0.685915
Epoch 92
Validation auc = 0.681690
Epoch 93
Validation auc = 0.669014
Epoch 94
Loss = 8.2211e-03, PNorm = 51.6576, GNorm = 0.3581, lr_0 = 8.6198e-04
Validation auc = 0.669014
Epoch 95
Validation auc = 0.662441
Epoch 96
Validation auc = 0.660563
Epoch 97
Validation auc = 0.659155
Epoch 98
Validation auc = 0.660094
Epoch 99
Loss = 6.7373e-02, PNorm = 51.6910, GNorm = 0.5980, lr_0 = 8.5461e-04
Validation auc = 0.667606
Epoch 100
Validation auc = 0.671362
Epoch 101
Validation auc = 0.675117
Epoch 102
Validation auc = 0.678404
Epoch 103
Validation auc = 0.680282
Epoch 104
Loss = 2.0897e-02, PNorm = 51.7187, GNorm = 0.7940, lr_0 = 8.4730e-04
Validation auc = 0.675587
Epoch 105
Validation auc = 0.673239
Epoch 106
Validation auc = 0.674648
Epoch 107
Validation auc = 0.678873
Epoch 108
Validation auc = 0.676995
Epoch 109
Loss = 6.5819e-02, PNorm = 51.7424, GNorm = 1.9851, lr_0 = 8.4006e-04
Validation auc = 0.674178
Epoch 110
Validation auc = 0.679343
Epoch 111
Validation auc = 0.688732
Epoch 112
Validation auc = 0.695775
Epoch 113
Validation auc = 0.680282
Epoch 114
Loss = 1.8171e-03, PNorm = 51.7647, GNorm = 0.0398, lr_0 = 8.3288e-04
Validation auc = 0.671362
Epoch 115
Validation auc = 0.660094
Epoch 116
Validation auc = 0.666197
Epoch 117
Validation auc = 0.685915
Epoch 118
Validation auc = 0.689202
Epoch 119
Loss = 2.6373e-02, PNorm = 51.7886, GNorm = 0.2928, lr_0 = 8.2576e-04
Validation auc = 0.688732
Epoch 120
Validation auc = 0.683568
Epoch 121
Validation auc = 0.680751
Epoch 122
Validation auc = 0.676526
Epoch 123
Validation auc = 0.684038
Epoch 124
Loss = 1.2430e-02, PNorm = 51.8113, GNorm = 0.0273, lr_0 = 8.1870e-04
Validation auc = 0.680282
Epoch 125
Validation auc = 0.678404
Epoch 126
Validation auc = 0.677934
Epoch 127
Validation auc = 0.679343
Epoch 128
Validation auc = 0.683568
Epoch 129
Loss = 3.3019e-03, PNorm = 51.8375, GNorm = 0.0278, lr_0 = 8.1170e-04
Validation auc = 0.683099
Epoch 130
Validation auc = 0.688263
Epoch 131
Validation auc = 0.684977
Epoch 132
Validation auc = 0.681221
Epoch 133
Validation auc = 0.681690
Epoch 134
Loss = 3.0602e-03, PNorm = 51.8603, GNorm = 0.2840, lr_0 = 8.0476e-04
Validation auc = 0.680282
Epoch 135
Validation auc = 0.678404
Epoch 136
Validation auc = 0.676526
Epoch 137
Validation auc = 0.676526
Epoch 138
Validation auc = 0.675587
Epoch 139
Loss = 9.6679e-04, PNorm = 51.8743, GNorm = 0.0250, lr_0 = 7.9788e-04
Validation auc = 0.675117
Epoch 140
Validation auc = 0.672300
Epoch 141
Validation auc = 0.670892
Epoch 142
Validation auc = 0.671362
Epoch 143
Validation auc = 0.670892
Epoch 144
Loss = 1.7973e-03, PNorm = 51.8850, GNorm = 0.0925, lr_0 = 7.9106e-04
Validation auc = 0.670423
Epoch 145
Validation auc = 0.671362
Epoch 146
Validation auc = 0.671831
Epoch 147
Validation auc = 0.670423
Epoch 148
Validation auc = 0.670892
Epoch 149
Loss = 4.8694e-04, PNorm = 51.8951, GNorm = 0.0255, lr_0 = 7.8430e-04
Validation auc = 0.669953
Epoch 150
Validation auc = 0.669953
Epoch 151
Validation auc = 0.669953
Epoch 152
Validation auc = 0.670892
Epoch 153
Validation auc = 0.671362
Epoch 154
Loss = 2.9089e-03, PNorm = 51.9033, GNorm = 0.3985, lr_0 = 7.7759e-04
Validation auc = 0.672300
Epoch 155
Validation auc = 0.671831
Epoch 156
Validation auc = 0.672300
Epoch 157
Validation auc = 0.670423
Epoch 158
Validation auc = 0.671362
Epoch 159
Loss = 8.7717e-04, PNorm = 51.9123, GNorm = 0.0111, lr_0 = 7.7095e-04
Validation auc = 0.671831
Epoch 160
Validation auc = 0.672770
Epoch 161
Validation auc = 0.673239
Epoch 162
Validation auc = 0.673709
Epoch 163
Validation auc = 0.674178
Epoch 164
Loss = 3.2098e-04, PNorm = 51.9218, GNorm = 0.0128, lr_0 = 7.6436e-04
Validation auc = 0.674648
Epoch 165
Validation auc = 0.674178
Epoch 166
Validation auc = 0.673239
Epoch 167
Validation auc = 0.671362
Epoch 168
Validation auc = 0.672300
Epoch 169
Loss = 2.4177e-02, PNorm = 51.9295, GNorm = 2.0208, lr_0 = 7.5782e-04
Validation auc = 0.671831
Epoch 170
Validation auc = 0.674178
Epoch 171
Validation auc = 0.674178
Epoch 172
Validation auc = 0.677934
Epoch 173
Validation auc = 0.677465
Epoch 174
Loss = 1.3371e-03, PNorm = 51.9422, GNorm = 0.0359, lr_0 = 7.5134e-04
Validation auc = 0.675117
Epoch 175
Validation auc = 0.675117
Epoch 176
Validation auc = 0.676526
Epoch 177
Validation auc = 0.675587
Epoch 178
Validation auc = 0.676995
Epoch 179
Loss = 2.5817e-03, PNorm = 51.9543, GNorm = 0.0135, lr_0 = 7.4492e-04
Validation auc = 0.677934
Epoch 180
Validation auc = 0.679343
Epoch 181
Validation auc = 0.677465
Epoch 182
Validation auc = 0.678873
Epoch 183
Validation auc = 0.679343
Epoch 184
Loss = 3.4748e-04, PNorm = 51.9680, GNorm = 0.0060, lr_0 = 7.3855e-04
Validation auc = 0.679343
Epoch 185
Validation auc = 0.678404
Epoch 186
Validation auc = 0.677934
Epoch 187
Validation auc = 0.678404
Epoch 188
Validation auc = 0.678404
Epoch 189
Loss = 3.2159e-04, PNorm = 51.9787, GNorm = 0.0089, lr_0 = 7.3224e-04
Validation auc = 0.679343
Epoch 190
Validation auc = 0.679343
Epoch 191
Validation auc = 0.680282
Epoch 192
Validation auc = 0.680282
Epoch 193
Validation auc = 0.679812
Epoch 194
Loss = 3.0716e-04, PNorm = 51.9876, GNorm = 0.0190, lr_0 = 7.2598e-04
Validation auc = 0.679343
Epoch 195
Validation auc = 0.679343
Epoch 196
Validation auc = 0.678404
Epoch 197
Validation auc = 0.678873
Epoch 198
Validation auc = 0.678404
Epoch 199
Loss = 2.3162e-04, PNorm = 51.9966, GNorm = 0.0151, lr_0 = 7.1977e-04
Validation auc = 0.678873
Epoch 200
Validation auc = 0.678873
Epoch 201
Validation auc = 0.678873
Epoch 202
Validation auc = 0.679812
Epoch 203
Validation auc = 0.678404
Epoch 204
Loss = 1.6027e-04, PNorm = 52.0065, GNorm = 0.0090, lr_0 = 7.1362e-04
Validation auc = 0.679343
Epoch 205
Validation auc = 0.679812
Epoch 206
Validation auc = 0.679343
Epoch 207
Validation auc = 0.678873
Epoch 208
Validation auc = 0.678873
Epoch 209
Loss = 1.5687e-04, PNorm = 52.0158, GNorm = 0.0033, lr_0 = 7.0752e-04
Validation auc = 0.679812
Epoch 210
Validation auc = 0.679812
Epoch 211
Validation auc = 0.679812
Epoch 212
Validation auc = 0.679812
Epoch 213
Validation auc = 0.680282
Epoch 214
Loss = 1.7370e-04, PNorm = 52.0250, GNorm = 0.0075, lr_0 = 7.0147e-04
Validation auc = 0.680282
Epoch 215
Validation auc = 0.680282
Epoch 216
Validation auc = 0.680751
Epoch 217
Validation auc = 0.681221
Epoch 218
Validation auc = 0.680751
Epoch 219
Loss = 1.5462e-04, PNorm = 52.0342, GNorm = 0.0061, lr_0 = 6.9548e-04
Validation auc = 0.680751
Epoch 220
Validation auc = 0.681690
Epoch 221
Validation auc = 0.681221
Epoch 222
Validation auc = 0.681221
Epoch 223
Validation auc = 0.681221
Epoch 224
Loss = 1.4664e-04, PNorm = 52.0432, GNorm = 0.0067, lr_0 = 6.8953e-04
Validation auc = 0.681221
Epoch 225
Validation auc = 0.681221
Epoch 226
Validation auc = 0.682160
Epoch 227
Validation auc = 0.681690
Epoch 228
Validation auc = 0.681690
Epoch 229
Loss = 1.8880e-04, PNorm = 52.0520, GNorm = 0.0072, lr_0 = 6.8364e-04
Validation auc = 0.681221
Epoch 230
Validation auc = 0.680751
Epoch 231
Validation auc = 0.680751
Epoch 232
Validation auc = 0.680282
Epoch 233
Validation auc = 0.680282
Epoch 234
Loss = 1.8662e-04, PNorm = 52.0609, GNorm = 0.0075, lr_0 = 6.7779e-04
Validation auc = 0.680751
Epoch 235
Validation auc = 0.680751
Epoch 236
Validation auc = 0.680751
Epoch 237
Validation auc = 0.680282
Epoch 238
Validation auc = 0.680282
Epoch 239
Loss = 1.5643e-04, PNorm = 52.0701, GNorm = 0.0098, lr_0 = 6.7200e-04
Validation auc = 0.680751
Epoch 240
Validation auc = 0.681221
Epoch 241
Validation auc = 0.680282
Epoch 242
Validation auc = 0.680282
Epoch 243
Validation auc = 0.680282
Epoch 244
Loss = 1.6400e-04, PNorm = 52.0791, GNorm = 0.0113, lr_0 = 6.6625e-04
Validation auc = 0.680751
Epoch 245
Validation auc = 0.680751
Epoch 246
Validation auc = 0.680282
Epoch 247
Validation auc = 0.680282
Epoch 248
Validation auc = 0.680751
Epoch 249
Loss = 1.8329e-04, PNorm = 52.0883, GNorm = 0.0058, lr_0 = 6.6056e-04
Validation auc = 0.680282
Epoch 250
Validation auc = 0.679812
Epoch 251
Validation auc = 0.679812
Epoch 252
Validation auc = 0.679812
Epoch 253
Validation auc = 0.680282
Epoch 254
Loss = 9.1459e-05, PNorm = 52.0978, GNorm = 0.0045, lr_0 = 6.5491e-04
Validation auc = 0.680282
Epoch 255
Validation auc = 0.680751
Epoch 256
Validation auc = 0.681221
Epoch 257
Validation auc = 0.681690
Epoch 258
Validation auc = 0.680751
Epoch 259
Loss = 9.3620e-05, PNorm = 52.1067, GNorm = 0.0021, lr_0 = 6.4931e-04
Validation auc = 0.680282
Epoch 260
Validation auc = 0.680282
Epoch 261
Validation auc = 0.680751
Epoch 262
Validation auc = 0.681221
Epoch 263
Validation auc = 0.681221
Epoch 264
Loss = 1.0699e-04, PNorm = 52.1147, GNorm = 0.0044, lr_0 = 6.4376e-04
Validation auc = 0.681221
Epoch 265
Validation auc = 0.681221
Epoch 266
Validation auc = 0.681221
Epoch 267
Validation auc = 0.680282
Epoch 268
Validation auc = 0.680282
Epoch 269
Loss = 5.8079e-05, PNorm = 52.1224, GNorm = 0.0032, lr_0 = 6.3826e-04
Validation auc = 0.680282
Epoch 270
Validation auc = 0.679812
Epoch 271
Validation auc = 0.679812
Epoch 272
Validation auc = 0.680282
Epoch 273
Validation auc = 0.680282
Epoch 274
Loss = 6.9161e-05, PNorm = 52.1298, GNorm = 0.0018, lr_0 = 6.3280e-04
Validation auc = 0.680282
Epoch 275
Validation auc = 0.679812
Epoch 276
Validation auc = 0.679812
Epoch 277
Validation auc = 0.680282
Epoch 278
Validation auc = 0.680282
Epoch 279
Loss = 6.9531e-05, PNorm = 52.1374, GNorm = 0.0015, lr_0 = 6.2739e-04
Validation auc = 0.680282
Epoch 280
Validation auc = 0.680282
Epoch 281
Validation auc = 0.679343
Epoch 282
Validation auc = 0.679343
Epoch 283
Validation auc = 0.679812
Epoch 284
Loss = 8.1419e-05, PNorm = 52.1449, GNorm = 0.0017, lr_0 = 6.2203e-04
Validation auc = 0.679812
Epoch 285
Validation auc = 0.679812
Epoch 286
Validation auc = 0.679812
Epoch 287
Validation auc = 0.679812
Epoch 288
Validation auc = 0.679343
Epoch 289
Loss = 6.1090e-05, PNorm = 52.1527, GNorm = 0.0033, lr_0 = 6.1671e-04
Validation auc = 0.678873
Epoch 290
Validation auc = 0.678404
Epoch 291
Validation auc = 0.678873
Epoch 292
Validation auc = 0.678873
Epoch 293
Validation auc = 0.678873
Epoch 294
Loss = 5.0718e-05, PNorm = 52.1596, GNorm = 0.0019, lr_0 = 6.1144e-04
Validation auc = 0.679343
Epoch 295
Validation auc = 0.679812
Epoch 296
Validation auc = 0.680282
Epoch 297
Validation auc = 0.680751
Epoch 298
Validation auc = 0.681221
Epoch 299
Loss = 9.6444e-05, PNorm = 52.1668, GNorm = 0.0018, lr_0 = 6.0621e-04
Validation auc = 0.680751
Model 0 best validation auc = 0.754460 on epoch 5
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test auc = 0.874172
Ensemble test auc = 0.874172
Fold 1
Splitting data with seed 1
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1200, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1300, out_features=1300, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.0, inplace=False)
    (7): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 3,253,901
Moving model to cuda
Epoch 0
Validation auc = 0.689671
Epoch 1
Validation auc = 0.755869
Epoch 2
Validation auc = 0.767136
Epoch 3
Validation auc = 0.768545
Epoch 4
Loss = 5.6908e-01, PNorm = 50.5440, GNorm = 3.7198, lr_0 = 6.5000e-04
Validation auc = 0.780282
Epoch 5
Validation auc = 0.725352
Epoch 6
Validation auc = 0.721127
Epoch 7
Validation auc = 0.719718
Epoch 8
Validation auc = 0.722066
Epoch 9
Loss = 2.6732e-01, PNorm = 50.6749, GNorm = 4.6013, lr_0 = 9.9743e-04
Validation auc = 0.737089
Epoch 10
Validation auc = 0.725822
Epoch 11
Validation auc = 0.705164
Epoch 12
Validation auc = 0.687324
Epoch 13
Validation auc = 0.700469
Epoch 14
Loss = 2.4545e-01, PNorm = 50.8165, GNorm = 5.3482, lr_0 = 9.8890e-04
Validation auc = 0.711268
Epoch 15
Validation auc = 0.710329
Epoch 16
Validation auc = 0.700939
Epoch 17
Validation auc = 0.697183
Epoch 18
Validation auc = 0.694366
Epoch 19
Loss = 7.3303e-02, PNorm = 50.9252, GNorm = 1.3620, lr_0 = 9.8045e-04
Validation auc = 0.700000
Epoch 20
Validation auc = 0.717840
Epoch 21
Validation auc = 0.726761
Epoch 22
Validation auc = 0.722066
Epoch 23
Validation auc = 0.730047
Epoch 24
Loss = 3.5090e-02, PNorm = 51.0066, GNorm = 0.6798, lr_0 = 9.7207e-04
Validation auc = 0.730516
Epoch 25
Validation auc = 0.730986
Epoch 26
Validation auc = 0.728169
Epoch 27
Validation auc = 0.719249
Epoch 28
Validation auc = 0.708451
Epoch 29
Loss = 8.4469e-02, PNorm = 51.0670, GNorm = 3.0781, lr_0 = 9.6376e-04
Validation auc = 0.692488
Epoch 30
Validation auc = 0.695305
Epoch 31
Validation auc = 0.695775
Epoch 32
Validation auc = 0.689202
Epoch 33
Validation auc = 0.686385
Epoch 34
Loss = 1.2325e-02, PNorm = 51.1169, GNorm = 0.1341, lr_0 = 9.5552e-04
Validation auc = 0.681690
Epoch 35
Validation auc = 0.677934
Epoch 36
Validation auc = 0.675117
Epoch 37
Validation auc = 0.677934
Epoch 38
Validation auc = 0.685446
Epoch 39
Loss = 6.3109e-02, PNorm = 51.1541, GNorm = 1.0984, lr_0 = 9.4735e-04
Validation auc = 0.687324
Epoch 40
Validation auc = 0.685915
Epoch 41
Validation auc = 0.683568
Epoch 42
Validation auc = 0.677934
Epoch 43
Validation auc = 0.676056
Epoch 44
Loss = 9.9868e-03, PNorm = 51.1896, GNorm = 0.3119, lr_0 = 9.3925e-04
Validation auc = 0.675587
Epoch 45
Validation auc = 0.686385
Epoch 46
Validation auc = 0.687324
Epoch 47
Validation auc = 0.684977
Epoch 48
Validation auc = 0.683568
Epoch 49
Loss = 2.0924e-02, PNorm = 51.2266, GNorm = 1.1954, lr_0 = 9.3122e-04
Validation auc = 0.679343
Epoch 50
Validation auc = 0.678873
Epoch 51
Validation auc = 0.679343
Epoch 52
Validation auc = 0.678404
Epoch 53
Validation auc = 0.672300
Epoch 54
Loss = 6.7922e-02, PNorm = 51.2621, GNorm = 3.4270, lr_0 = 9.2326e-04
Validation auc = 0.665258
Epoch 55
Validation auc = 0.653521
Epoch 56
Validation auc = 0.669014
Epoch 57
Validation auc = 0.682629
Epoch 58
Validation auc = 0.684507
Epoch 59
Loss = 6.3436e-02, PNorm = 51.3000, GNorm = 1.2924, lr_0 = 9.1537e-04
Validation auc = 0.685446
Epoch 60
Validation auc = 0.684038
Epoch 61
Validation auc = 0.688263
Epoch 62
Validation auc = 0.681221
Epoch 63
Validation auc = 0.668075
Epoch 64
Loss = 1.8567e-02, PNorm = 51.3362, GNorm = 0.5945, lr_0 = 9.0754e-04
Validation auc = 0.660563
Epoch 65
Validation auc = 0.654930
Epoch 66
Validation auc = 0.656338
Epoch 67
Validation auc = 0.652113
Epoch 68
Validation auc = 0.654930
Epoch 69
Loss = 7.5037e-02, PNorm = 51.3732, GNorm = 0.1823, lr_0 = 8.9978e-04
Validation auc = 0.674648
Epoch 70
Validation auc = 0.687324
Epoch 71
Validation auc = 0.693897
Epoch 72
Validation auc = 0.691549
Epoch 73
Validation auc = 0.687324
Epoch 74
Loss = 4.4089e-02, PNorm = 51.4067, GNorm = 0.7759, lr_0 = 8.9209e-04
Validation auc = 0.684977
Epoch 75
Validation auc = 0.671831
Epoch 76
Validation auc = 0.667136
Epoch 77
Validation auc = 0.665258
Epoch 78
Validation auc = 0.676526
Epoch 79
Loss = 1.6357e-02, PNorm = 51.4431, GNorm = 1.5351, lr_0 = 8.8447e-04
Validation auc = 0.678404
Epoch 80
Validation auc = 0.679812
Epoch 81
Validation auc = 0.677465
Epoch 82
Validation auc = 0.675587
Epoch 83
Validation auc = 0.675587
Epoch 84
Loss = 1.7028e-02, PNorm = 51.4836, GNorm = 1.1390, lr_0 = 8.7691e-04
Validation auc = 0.679812
Epoch 85
Validation auc = 0.671362
Epoch 86
Validation auc = 0.661033
Epoch 87
Validation auc = 0.656338
Epoch 88
Validation auc = 0.659155
Epoch 89
Loss = 8.6365e-03, PNorm = 51.5225, GNorm = 0.3503, lr_0 = 8.6941e-04
Validation auc = 0.672770
Epoch 90
Validation auc = 0.676056
Epoch 91
Validation auc = 0.673709
Epoch 92
Validation auc = 0.664789
Epoch 93
Validation auc = 0.657746
Epoch 94
Loss = 1.0788e-02, PNorm = 51.5526, GNorm = 0.8302, lr_0 = 8.6198e-04
Validation auc = 0.658685
Epoch 95
Validation auc = 0.665728
Epoch 96
Validation auc = 0.670892
Epoch 97
Validation auc = 0.677934
Epoch 98
Validation auc = 0.685915
Epoch 99
Loss = 2.3512e-03, PNorm = 51.5728, GNorm = 0.0532, lr_0 = 8.5461e-04
Validation auc = 0.691080
Epoch 100
Validation auc = 0.689671
Epoch 101
Validation auc = 0.685446
Epoch 102
Validation auc = 0.682629
Epoch 103
Validation auc = 0.693427
Epoch 104
Loss = 9.0537e-02, PNorm = 51.5965, GNorm = 3.5919, lr_0 = 8.4730e-04
Validation auc = 0.692958
Epoch 105
Validation auc = 0.682160
Epoch 106
Validation auc = 0.679812
Epoch 107
Validation auc = 0.675117
Epoch 108
Validation auc = 0.689202
Epoch 109
Loss = 2.4089e-03, PNorm = 51.6465, GNorm = 0.1145, lr_0 = 8.4006e-04
Validation auc = 0.693897
Epoch 110
Validation auc = 0.694836
Epoch 111
Validation auc = 0.686854
Epoch 112
Validation auc = 0.663850
Epoch 113
Validation auc = 0.638498
Epoch 114
Loss = 4.3824e-02, PNorm = 51.6905, GNorm = 0.5546, lr_0 = 8.3288e-04
Validation auc = 0.637089
Epoch 115
Validation auc = 0.649296
Epoch 116
Validation auc = 0.657746
Epoch 117
Validation auc = 0.654930
Epoch 118
Validation auc = 0.655399
Epoch 119
Loss = 2.6624e-02, PNorm = 51.7216, GNorm = 2.0440, lr_0 = 8.2576e-04
Validation auc = 0.658216
Epoch 120
Validation auc = 0.674178
Epoch 121
Validation auc = 0.692488
Epoch 122
Validation auc = 0.700000
Epoch 123
Validation auc = 0.690610
Epoch 124
Loss = 2.3427e-02, PNorm = 51.7538, GNorm = 2.0906, lr_0 = 8.1870e-04
Validation auc = 0.684977
Epoch 125
Validation auc = 0.676995
Epoch 126
Validation auc = 0.672300
Epoch 127
Validation auc = 0.663850
Epoch 128
Validation auc = 0.656808
Epoch 129
Loss = 2.7563e-03, PNorm = 51.7814, GNorm = 0.1574, lr_0 = 8.1170e-04
Validation auc = 0.652582
Epoch 130
Validation auc = 0.649296
Epoch 131
Validation auc = 0.654930
Epoch 132
Validation auc = 0.661972
Epoch 133
Validation auc = 0.661033
Epoch 134
Loss = 8.7657e-03, PNorm = 51.8019, GNorm = 0.1338, lr_0 = 8.0476e-04
Validation auc = 0.653052
Epoch 135
Validation auc = 0.641784
Epoch 136
Validation auc = 0.639437
Epoch 137
Validation auc = 0.629108
Epoch 138
Validation auc = 0.629108
Epoch 139
Loss = 4.3667e-03, PNorm = 51.8193, GNorm = 0.3654, lr_0 = 7.9788e-04
Validation auc = 0.627230
Epoch 140
Validation auc = 0.627230
Epoch 141
Validation auc = 0.639437
Epoch 142
Validation auc = 0.648826
Epoch 143
Validation auc = 0.657277
Epoch 144
Loss = 1.1515e-02, PNorm = 51.8392, GNorm = 0.9290, lr_0 = 7.9106e-04
Validation auc = 0.655399
Epoch 145
Validation auc = 0.659155
Epoch 146
Validation auc = 0.661972
Epoch 147
Validation auc = 0.656338
Epoch 148
Validation auc = 0.653052
Epoch 149
Loss = 3.1918e-03, PNorm = 51.8609, GNorm = 0.4493, lr_0 = 7.8430e-04
Validation auc = 0.652582
Epoch 150
Validation auc = 0.658685
Epoch 151
Validation auc = 0.664789
Epoch 152
Validation auc = 0.668545
Epoch 153
Validation auc = 0.670423
Epoch 154
Loss = 1.0928e-03, PNorm = 51.8759, GNorm = 0.0215, lr_0 = 7.7759e-04
Validation auc = 0.672300
Epoch 155
Validation auc = 0.673239
Epoch 156
Validation auc = 0.675587
Epoch 157
Validation auc = 0.675587
Epoch 158
Validation auc = 0.677465
Epoch 159
Loss = 3.5391e-04, PNorm = 51.8869, GNorm = 0.0182, lr_0 = 7.7095e-04
Validation auc = 0.677465
Epoch 160
Validation auc = 0.677934
Epoch 161
Validation auc = 0.676526
Epoch 162
Validation auc = 0.677465
Epoch 163
Validation auc = 0.677934
Epoch 164
Loss = 6.2824e-04, PNorm = 51.8964, GNorm = 0.0325, lr_0 = 7.6436e-04
Validation auc = 0.676995
Epoch 165
Validation auc = 0.676526
Epoch 166
Validation auc = 0.676056
Epoch 167
Validation auc = 0.675587
Epoch 168
Validation auc = 0.675587
Epoch 169
Loss = 5.3140e-04, PNorm = 51.9073, GNorm = 0.0071, lr_0 = 7.5782e-04
Validation auc = 0.675587
Epoch 170
Validation auc = 0.675587
Epoch 171
Validation auc = 0.676056
Epoch 172
Validation auc = 0.676526
Epoch 173
Validation auc = 0.676995
Epoch 174
Loss = 2.0710e-04, PNorm = 51.9165, GNorm = 0.0062, lr_0 = 7.5134e-04
Validation auc = 0.676056
Epoch 175
Validation auc = 0.675587
Epoch 176
Validation auc = 0.675587
Epoch 177
Validation auc = 0.675587
Epoch 178
Validation auc = 0.675587
Epoch 179
Loss = 1.9017e-04, PNorm = 51.9235, GNorm = 0.0063, lr_0 = 7.4492e-04
Validation auc = 0.674648
Epoch 180
Validation auc = 0.675117
Epoch 181
Validation auc = 0.675587
Epoch 182
Validation auc = 0.674178
Epoch 183
Validation auc = 0.673709
Epoch 184
Loss = 2.3731e-04, PNorm = 51.9309, GNorm = 0.0105, lr_0 = 7.3855e-04
Validation auc = 0.672300
Epoch 185
Validation auc = 0.672770
Epoch 186
Validation auc = 0.672770
Epoch 187
Validation auc = 0.673239
Epoch 188
Validation auc = 0.673239
Epoch 189
Loss = 3.1609e-04, PNorm = 51.9390, GNorm = 0.0134, lr_0 = 7.3224e-04
Validation auc = 0.673239
Epoch 190
Validation auc = 0.673709
Epoch 191
Validation auc = 0.674178
Epoch 192
Validation auc = 0.673709
Epoch 193
Validation auc = 0.673709
Epoch 194
Loss = 2.2235e-04, PNorm = 51.9476, GNorm = 0.0070, lr_0 = 7.2598e-04
Validation auc = 0.674178
Epoch 195
Validation auc = 0.673709
Epoch 196
Validation auc = 0.673709
Epoch 197
Validation auc = 0.673239
Epoch 198
Validation auc = 0.673239
Epoch 199
Loss = 1.2659e-04, PNorm = 51.9558, GNorm = 0.0046, lr_0 = 7.1977e-04
Validation auc = 0.673709
Epoch 200
Validation auc = 0.673239
Epoch 201
Validation auc = 0.673239
Epoch 202
Validation auc = 0.673239
Epoch 203
Validation auc = 0.672770
Epoch 204
Loss = 1.9052e-04, PNorm = 51.9628, GNorm = 0.0052, lr_0 = 7.1362e-04
Validation auc = 0.672770
Epoch 205
Validation auc = 0.673239
Epoch 206
Validation auc = 0.672770
Epoch 207
Validation auc = 0.673709
Epoch 208
Validation auc = 0.675117
Epoch 209
Loss = 1.9280e-04, PNorm = 51.9698, GNorm = 0.0147, lr_0 = 7.0752e-04
Validation auc = 0.675117
Epoch 210
Validation auc = 0.675587
Epoch 211
Validation auc = 0.675587
Epoch 212
Validation auc = 0.676056
Epoch 213
Validation auc = 0.675117
Epoch 214
Loss = 1.0102e-04, PNorm = 51.9784, GNorm = 0.0096, lr_0 = 7.0147e-04
Validation auc = 0.675117
Epoch 215
Validation auc = 0.674178
Epoch 216
Validation auc = 0.673709
Epoch 217
Validation auc = 0.673709
Epoch 218
Validation auc = 0.673709
Epoch 219
Loss = 7.9515e-05, PNorm = 51.9871, GNorm = 0.0038, lr_0 = 6.9548e-04
Validation auc = 0.673239
Epoch 220
Validation auc = 0.672770
Epoch 221
Validation auc = 0.672300
Epoch 222
Validation auc = 0.671831
Epoch 223
Validation auc = 0.671831
Epoch 224
Loss = 1.8080e-04, PNorm = 51.9942, GNorm = 0.0056, lr_0 = 6.8953e-04
Validation auc = 0.671831
Epoch 225
Validation auc = 0.670892
Epoch 226
Validation auc = 0.671362
Epoch 227
Validation auc = 0.671831
Epoch 228
Validation auc = 0.671831
Epoch 229
Loss = 1.0916e-04, PNorm = 52.0004, GNorm = 0.0030, lr_0 = 6.8364e-04
Validation auc = 0.671831
Epoch 230
Validation auc = 0.671362
Epoch 231
Validation auc = 0.671362
Epoch 232
Validation auc = 0.670892
Epoch 233
Validation auc = 0.671362
Epoch 234
Loss = 4.9664e-05, PNorm = 52.0077, GNorm = 0.0032, lr_0 = 6.7779e-04
Validation auc = 0.671362
Epoch 235
Validation auc = 0.670892
Epoch 236
Validation auc = 0.671362
Epoch 237
Validation auc = 0.671362
Epoch 238
Validation auc = 0.671362
Epoch 239
Loss = 1.4903e-04, PNorm = 52.0151, GNorm = 0.0160, lr_0 = 6.7200e-04
Validation auc = 0.671362
Epoch 240
Validation auc = 0.671362
Epoch 241
Validation auc = 0.671362
Epoch 242
Validation auc = 0.672300
Epoch 243
Validation auc = 0.673239
Epoch 244
Loss = 9.4303e-05, PNorm = 52.0221, GNorm = 0.0026, lr_0 = 6.6625e-04
Validation auc = 0.673709
Epoch 245
Validation auc = 0.673709
Epoch 246
Validation auc = 0.673709
Epoch 247
Validation auc = 0.674178
Epoch 248
Validation auc = 0.674178
Epoch 249
Loss = 5.8292e-05, PNorm = 52.0303, GNorm = 0.0040, lr_0 = 6.6056e-04
Validation auc = 0.673709
Epoch 250
Validation auc = 0.674178
Epoch 251
Validation auc = 0.673239
Epoch 252
Validation auc = 0.672300
Epoch 253
Validation auc = 0.672300
Epoch 254
Loss = 4.9809e-05, PNorm = 52.0384, GNorm = 0.0024, lr_0 = 6.5491e-04
Validation auc = 0.672770
Epoch 255
Validation auc = 0.672300
Epoch 256
Validation auc = 0.671831
Epoch 257
Validation auc = 0.671831
Epoch 258
Validation auc = 0.671831
Epoch 259
Loss = 8.7767e-05, PNorm = 52.0451, GNorm = 0.0053, lr_0 = 6.4931e-04
Validation auc = 0.671831
Epoch 260
Validation auc = 0.671362
Epoch 261
Validation auc = 0.671831
Epoch 262
Validation auc = 0.671831
Epoch 263
Validation auc = 0.671831
Epoch 264
Loss = 3.5185e-05, PNorm = 52.0503, GNorm = 0.0019, lr_0 = 6.4376e-04
Validation auc = 0.672300
Epoch 265
Validation auc = 0.672300
Epoch 266
Validation auc = 0.672300
Epoch 267
Validation auc = 0.672300
Epoch 268
Validation auc = 0.672300
Epoch 269
Loss = 3.4938e-05, PNorm = 52.0554, GNorm = 0.0006, lr_0 = 6.3826e-04
Validation auc = 0.672300
Epoch 270
Validation auc = 0.672770
Epoch 271
Validation auc = 0.672770
Epoch 272
Validation auc = 0.673239
Epoch 273
Validation auc = 0.673239
Epoch 274
Loss = 4.2201e-05, PNorm = 52.0605, GNorm = 0.0022, lr_0 = 6.3280e-04
Validation auc = 0.673239
Epoch 275
Validation auc = 0.673709
Epoch 276
Validation auc = 0.673239
Epoch 277
Validation auc = 0.672770
Epoch 278
Validation auc = 0.672770
Epoch 279
Loss = 5.6170e-05, PNorm = 52.0654, GNorm = 0.0041, lr_0 = 6.2739e-04
Validation auc = 0.672770
Epoch 280
Validation auc = 0.672300
Epoch 281
Validation auc = 0.672300
Epoch 282
Validation auc = 0.672300
Epoch 283
Validation auc = 0.672300
Epoch 284
Loss = 2.4414e-05, PNorm = 52.0701, GNorm = 0.0016, lr_0 = 6.2203e-04
Validation auc = 0.672770
Epoch 285
Validation auc = 0.672770
Epoch 286
Validation auc = 0.672770
Epoch 287
Validation auc = 0.672770
Epoch 288
Validation auc = 0.672770
Epoch 289
Loss = 4.3165e-05, PNorm = 52.0745, GNorm = 0.0039, lr_0 = 6.1671e-04
Validation auc = 0.672300
Epoch 290
Validation auc = 0.672300
Epoch 291
Validation auc = 0.672300
Epoch 292
Validation auc = 0.672770
Epoch 293
Validation auc = 0.673709
Epoch 294
Loss = 7.1760e-05, PNorm = 52.0788, GNorm = 0.0033, lr_0 = 6.1144e-04
Validation auc = 0.673239
Epoch 295
Validation auc = 0.673709
Epoch 296
Validation auc = 0.674648
Epoch 297
Validation auc = 0.674648
Epoch 298
Validation auc = 0.674648
Epoch 299
Loss = 4.6621e-05, PNorm = 52.0836, GNorm = 0.0025, lr_0 = 6.0621e-04
Validation auc = 0.674648
Model 0 best validation auc = 0.780282 on epoch 4
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test auc = 0.865744
Ensemble test auc = 0.865744
Fold 2
Splitting data with seed 2
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1200, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1300, out_features=1300, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.0, inplace=False)
    (7): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 3,253,901
Moving model to cuda
Epoch 0
Validation auc = 0.679812
Epoch 1
Validation auc = 0.712207
Epoch 2
Validation auc = 0.751174
Epoch 3
Validation auc = 0.784038
Epoch 4
Loss = 4.6960e-01, PNorm = 50.5459, GNorm = 5.6509, lr_0 = 6.5000e-04
Validation auc = 0.776056
Epoch 5
Validation auc = 0.763380
Epoch 6
Validation auc = 0.743192
Epoch 7
Validation auc = 0.720657
Epoch 8
Validation auc = 0.702817
Epoch 9
Loss = 3.2329e-01, PNorm = 50.6806, GNorm = 3.6855, lr_0 = 9.9743e-04
Validation auc = 0.685446
Epoch 10
Validation auc = 0.667606
Epoch 11
Validation auc = 0.701878
Epoch 12
Validation auc = 0.711737
Epoch 13
Validation auc = 0.712676
Epoch 14
Loss = 1.1822e-01, PNorm = 50.8303, GNorm = 3.8889, lr_0 = 9.8890e-04
Validation auc = 0.700939
Epoch 15
Validation auc = 0.692019
Epoch 16
Validation auc = 0.689202
Epoch 17
Validation auc = 0.709390
Epoch 18
Validation auc = 0.711268
Epoch 19
Loss = 8.0816e-02, PNorm = 50.9413, GNorm = 1.5628, lr_0 = 9.8045e-04
Validation auc = 0.712676
Epoch 20
Validation auc = 0.720188
Epoch 21
Validation auc = 0.724883
Epoch 22
Validation auc = 0.720657
Epoch 23
Validation auc = 0.727230
Epoch 24
Loss = 1.0809e-01, PNorm = 51.0243, GNorm = 2.0522, lr_0 = 9.7207e-04
Validation auc = 0.720657
Epoch 25
Validation auc = 0.721596
Epoch 26
Validation auc = 0.698592
Epoch 27
Validation auc = 0.698122
Epoch 28
Validation auc = 0.707981
Epoch 29
Loss = 1.4154e-01, PNorm = 51.0880, GNorm = 0.5265, lr_0 = 9.6376e-04
Validation auc = 0.730986
Epoch 30
Validation auc = 0.730986
Epoch 31
Validation auc = 0.724413
Epoch 32
Validation auc = 0.721596
Epoch 33
Validation auc = 0.707981
Epoch 34
Loss = 1.1824e-01, PNorm = 51.1425, GNorm = 2.9835, lr_0 = 9.5552e-04
Validation auc = 0.701408
Epoch 35
Validation auc = 0.692958
Epoch 36
Validation auc = 0.690610
Epoch 37
Validation auc = 0.683099
Epoch 38
Validation auc = 0.683568
Epoch 39
Loss = 1.4676e-02, PNorm = 51.1931, GNorm = 0.6601, lr_0 = 9.4735e-04
Validation auc = 0.687324
Epoch 40
Validation auc = 0.676526
Epoch 41
Validation auc = 0.670892
Epoch 42
Validation auc = 0.667606
Epoch 43
Validation auc = 0.670892
Epoch 44
Loss = 3.0449e-02, PNorm = 51.2309, GNorm = 1.3629, lr_0 = 9.3925e-04
Validation auc = 0.682629
Epoch 45
Validation auc = 0.690141
Epoch 46
Validation auc = 0.694366
Epoch 47
Validation auc = 0.692019
Epoch 48
Validation auc = 0.682160
Epoch 49
Loss = 3.8259e-02, PNorm = 51.2655, GNorm = 0.2484, lr_0 = 9.3122e-04
Validation auc = 0.664319
Epoch 50
Validation auc = 0.670423
Epoch 51
Validation auc = 0.670423
Epoch 52
Validation auc = 0.671362
Epoch 53
Validation auc = 0.676526
Epoch 54
Loss = 9.5133e-03, PNorm = 51.2991, GNorm = 0.1929, lr_0 = 9.2326e-04
Validation auc = 0.679343
Epoch 55
Validation auc = 0.675587
Epoch 56
Validation auc = 0.671362
Epoch 57
Validation auc = 0.659624
Epoch 58
Validation auc = 0.672770
Epoch 59
Loss = 1.5803e-02, PNorm = 51.3349, GNorm = 0.3534, lr_0 = 9.1537e-04
Validation auc = 0.684038
Epoch 60
Validation auc = 0.679343
Epoch 61
Validation auc = 0.665728
Epoch 62
Validation auc = 0.650235
Epoch 63
Validation auc = 0.659624
Epoch 64
Loss = 5.4757e-02, PNorm = 51.3842, GNorm = 0.2972, lr_0 = 9.0754e-04
Validation auc = 0.676995
Epoch 65
Validation auc = 0.682629
Epoch 66
Validation auc = 0.690141
Epoch 67
Validation auc = 0.690610
Epoch 68
Validation auc = 0.679812
Epoch 69
Loss = 3.9296e-03, PNorm = 51.4345, GNorm = 0.2199, lr_0 = 8.9978e-04
Validation auc = 0.676526
Epoch 70
Validation auc = 0.672770
Epoch 71
Validation auc = 0.668545
Epoch 72
Validation auc = 0.677465
Epoch 73
Validation auc = 0.686385
Epoch 74
Loss = 1.0426e-02, PNorm = 51.4734, GNorm = 0.7172, lr_0 = 8.9209e-04
Validation auc = 0.685915
Epoch 75
Validation auc = 0.676526
Epoch 76
Validation auc = 0.668545
Epoch 77
Validation auc = 0.661033
Epoch 78
Validation auc = 0.651643
Epoch 79
Loss = 9.3484e-02, PNorm = 51.5137, GNorm = 3.4385, lr_0 = 8.8447e-04
Validation auc = 0.635211
Epoch 80
Validation auc = 0.646009
Epoch 81
Validation auc = 0.655869
Epoch 82
Validation auc = 0.659155
Epoch 83
Validation auc = 0.664319
Epoch 84
Loss = 1.5098e-02, PNorm = 51.5540, GNorm = 0.6355, lr_0 = 8.7691e-04
Validation auc = 0.675587
Epoch 85
Validation auc = 0.691080
Epoch 86
Validation auc = 0.692488
Epoch 87
Validation auc = 0.697183
Epoch 88
Validation auc = 0.700000
Epoch 89
Loss = 6.8432e-02, PNorm = 51.5899, GNorm = 0.3301, lr_0 = 8.6941e-04
Validation auc = 0.695775
Epoch 90
Validation auc = 0.680751
Epoch 91
Validation auc = 0.669014
Epoch 92
Validation auc = 0.658685
Epoch 93
Validation auc = 0.651643
Epoch 94
Loss = 3.5379e-02, PNorm = 51.6201, GNorm = 0.7352, lr_0 = 8.6198e-04
Validation auc = 0.657277
Epoch 95
Validation auc = 0.665258
Epoch 96
Validation auc = 0.678404
Epoch 97
Validation auc = 0.684977
Epoch 98
Validation auc = 0.695305
Epoch 99
Loss = 6.6502e-03, PNorm = 51.6421, GNorm = 0.2156, lr_0 = 8.5461e-04
Validation auc = 0.695775
Epoch 100
Validation auc = 0.694836
Epoch 101
Validation auc = 0.689202
Epoch 102
Validation auc = 0.685915
Epoch 103
Validation auc = 0.689671
Epoch 104
Loss = 1.5727e-03, PNorm = 51.6605, GNorm = 0.0487, lr_0 = 8.4730e-04
Validation auc = 0.689202
Epoch 105
Validation auc = 0.692019
Epoch 106
Validation auc = 0.686854
Epoch 107
Validation auc = 0.680751
Epoch 108
Validation auc = 0.679812
Epoch 109
Loss = 2.5851e-03, PNorm = 51.6755, GNorm = 0.0979, lr_0 = 8.4006e-04
Validation auc = 0.677934
Epoch 110
Validation auc = 0.676995
Epoch 111
Validation auc = 0.679812
Epoch 112
Validation auc = 0.680751
Epoch 113
Validation auc = 0.684977
Epoch 114
Loss = 6.5718e-04, PNorm = 51.6909, GNorm = 0.0092, lr_0 = 8.3288e-04
Validation auc = 0.691080
Epoch 115
Validation auc = 0.692019
Epoch 116
Validation auc = 0.682160
Epoch 117
Validation auc = 0.675117
Epoch 118
Validation auc = 0.669014
Epoch 119
Loss = 1.8166e-02, PNorm = 51.7084, GNorm = 1.3795, lr_0 = 8.2576e-04
Validation auc = 0.672770
Epoch 120
Validation auc = 0.677934
Epoch 121
Validation auc = 0.685446
Epoch 122
Validation auc = 0.689202
Epoch 123
Validation auc = 0.693427
Epoch 124
Loss = 4.9823e-02, PNorm = 51.7253, GNorm = 0.0245, lr_0 = 8.1870e-04
Validation auc = 0.686854
Epoch 125
Validation auc = 0.683099
Epoch 126
Validation auc = 0.679343
Epoch 127
Validation auc = 0.676056
Epoch 128
Validation auc = 0.680282
Epoch 129
Loss = 2.2680e-04, PNorm = 51.7380, GNorm = 0.0082, lr_0 = 8.1170e-04
Validation auc = 0.679812
Epoch 130
Validation auc = 0.679343
Epoch 131
Validation auc = 0.677934
Epoch 132
Validation auc = 0.678873
Epoch 133
Validation auc = 0.679812
Epoch 134
Loss = 4.7839e-04, PNorm = 51.7468, GNorm = 0.0628, lr_0 = 8.0476e-04
Validation auc = 0.679812
Epoch 135
Validation auc = 0.680751
Epoch 136
Validation auc = 0.682160
Epoch 137
Validation auc = 0.685446
Epoch 138
Validation auc = 0.684507
Epoch 139
Loss = 2.4621e-02, PNorm = 51.7551, GNorm = 0.0547, lr_0 = 7.9788e-04
Validation auc = 0.682160
Epoch 140
Validation auc = 0.682629
Epoch 141
Validation auc = 0.684507
Epoch 142
Validation auc = 0.684977
Epoch 143
Validation auc = 0.681690
Epoch 144
Loss = 5.5970e-03, PNorm = 51.7685, GNorm = 0.1040, lr_0 = 7.9106e-04
Validation auc = 0.671831
Epoch 145
Validation auc = 0.667136
Epoch 146
Validation auc = 0.665258
Epoch 147
Validation auc = 0.666197
Epoch 148
Validation auc = 0.667136
Epoch 149
Loss = 3.3864e-03, PNorm = 51.7889, GNorm = 0.4095, lr_0 = 7.8430e-04
Validation auc = 0.670423
Epoch 150
Validation auc = 0.673709
Epoch 151
Validation auc = 0.673709
Epoch 152
Validation auc = 0.678873
Epoch 153
Validation auc = 0.683099
Epoch 154
Loss = 6.5551e-02, PNorm = 51.8027, GNorm = 3.6462, lr_0 = 7.7759e-04
Validation auc = 0.683568
Epoch 155
Validation auc = 0.680751
Epoch 156
Validation auc = 0.680282
Epoch 157
Validation auc = 0.678873
Epoch 158
Validation auc = 0.686385
Epoch 159
Loss = 1.0639e-01, PNorm = 51.8146, GNorm = 0.1001, lr_0 = 7.7095e-04
Validation auc = 0.694366
Epoch 160
Validation auc = 0.700000
Epoch 161
Validation auc = 0.693897
Epoch 162
Validation auc = 0.693427
Epoch 163
Validation auc = 0.685915
Epoch 164
Loss = 6.3548e-03, PNorm = 51.8298, GNorm = 0.6389, lr_0 = 7.6436e-04
Validation auc = 0.680751
Epoch 165
Validation auc = 0.685915
Epoch 166
Validation auc = 0.679343
Epoch 167
Validation auc = 0.659155
Epoch 168
Validation auc = 0.647418
Epoch 169
Loss = 1.8096e-03, PNorm = 51.8545, GNorm = 0.0784, lr_0 = 7.5782e-04
Validation auc = 0.636150
Epoch 170
Validation auc = 0.666667
Epoch 171
Validation auc = 0.683099
Epoch 172
Validation auc = 0.691080
Epoch 173
Validation auc = 0.698122
Epoch 174
Loss = 8.4256e-03, PNorm = 51.8962, GNorm = 0.5724, lr_0 = 7.5134e-04
Validation auc = 0.699061
Epoch 175
Validation auc = 0.700939
Epoch 176
Validation auc = 0.699531
Epoch 177
Validation auc = 0.698122
Epoch 178
Validation auc = 0.698122
Epoch 179
Loss = 2.6110e-03, PNorm = 51.9280, GNorm = 0.4053, lr_0 = 7.4492e-04
Validation auc = 0.695775
Epoch 180
Validation auc = 0.694366
Epoch 181
Validation auc = 0.693427
Epoch 182
Validation auc = 0.692019
Epoch 183
Validation auc = 0.685915
Epoch 184
Loss = 6.2204e-03, PNorm = 51.9452, GNorm = 0.4602, lr_0 = 7.3855e-04
Validation auc = 0.684977
Epoch 185
Validation auc = 0.686385
Epoch 186
Validation auc = 0.687793
Epoch 187
Validation auc = 0.686385
Epoch 188
Validation auc = 0.683099
Epoch 189
Loss = 9.3257e-04, PNorm = 51.9579, GNorm = 0.0683, lr_0 = 7.3224e-04
Validation auc = 0.683568
Epoch 190
Validation auc = 0.680751
Epoch 191
Validation auc = 0.679343
Epoch 192
Validation auc = 0.682160
Epoch 193
Validation auc = 0.682629
Epoch 194
Loss = 1.8883e-04, PNorm = 51.9678, GNorm = 0.0035, lr_0 = 7.2598e-04
Validation auc = 0.682160
Epoch 195
Validation auc = 0.682160
Epoch 196
Validation auc = 0.682160
Epoch 197
Validation auc = 0.684038
Epoch 198
Validation auc = 0.683099
Epoch 199
Loss = 3.1511e-04, PNorm = 51.9745, GNorm = 0.0058, lr_0 = 7.1977e-04
Validation auc = 0.683568
Epoch 200
Validation auc = 0.684507
Epoch 201
Validation auc = 0.685446
Epoch 202
Validation auc = 0.684038
Epoch 203
Validation auc = 0.684038
Epoch 204
Loss = 4.1485e-04, PNorm = 51.9797, GNorm = 0.0205, lr_0 = 7.1362e-04
Validation auc = 0.684038
Epoch 205
Validation auc = 0.683099
Epoch 206
Validation auc = 0.683099
Epoch 207
Validation auc = 0.683568
Epoch 208
Validation auc = 0.683568
Epoch 209
Loss = 3.0307e-04, PNorm = 51.9845, GNorm = 0.0184, lr_0 = 7.0752e-04
Validation auc = 0.683568
Epoch 210
Validation auc = 0.684038
Epoch 211
Validation auc = 0.684038
Epoch 212
Validation auc = 0.684038
Epoch 213
Validation auc = 0.684038
Epoch 214
Loss = 1.4965e-04, PNorm = 51.9886, GNorm = 0.0056, lr_0 = 7.0147e-04
Validation auc = 0.684038
Epoch 215
Validation auc = 0.683568
Epoch 216
Validation auc = 0.683099
Epoch 217
Validation auc = 0.683099
Epoch 218
Validation auc = 0.682160
Epoch 219
Loss = 1.6931e-04, PNorm = 51.9922, GNorm = 0.0018, lr_0 = 6.9548e-04
Validation auc = 0.682629
Epoch 220
Validation auc = 0.682160
Epoch 221
Validation auc = 0.682629
Epoch 222
Validation auc = 0.682160
Epoch 223
Validation auc = 0.682629
Epoch 224
Loss = 4.4828e-04, PNorm = 51.9953, GNorm = 0.0443, lr_0 = 6.8953e-04
Validation auc = 0.683099
Epoch 225
Validation auc = 0.684038
Epoch 226
Validation auc = 0.683568
Epoch 227
Validation auc = 0.683099
Epoch 228
Validation auc = 0.683568
Epoch 229
Loss = 1.3936e-04, PNorm = 51.9987, GNorm = 0.0065, lr_0 = 6.8364e-04
Validation auc = 0.684038
Epoch 230
Validation auc = 0.684507
Epoch 231
Validation auc = 0.684977
Epoch 232
Validation auc = 0.684977
Epoch 233
Validation auc = 0.685446
Epoch 234
Loss = 1.0956e-04, PNorm = 52.0025, GNorm = 0.0041, lr_0 = 6.7779e-04
Validation auc = 0.685446
Epoch 235
Validation auc = 0.685915
Epoch 236
Validation auc = 0.685915
Epoch 237
Validation auc = 0.685915
Epoch 238
Validation auc = 0.685446
Epoch 239
Loss = 1.7355e-04, PNorm = 52.0062, GNorm = 0.0051, lr_0 = 6.7200e-04
Validation auc = 0.685446
Epoch 240
Validation auc = 0.684977
Epoch 241
Validation auc = 0.684507
Epoch 242
Validation auc = 0.684038
Epoch 243
Validation auc = 0.682629
Epoch 244
Loss = 1.2766e-04, PNorm = 52.0096, GNorm = 0.0045, lr_0 = 6.6625e-04
Validation auc = 0.683099
Epoch 245
Validation auc = 0.683568
Epoch 246
Validation auc = 0.682629
Epoch 247
Validation auc = 0.682629
Epoch 248
Validation auc = 0.682629
Epoch 249
Loss = 9.9880e-05, PNorm = 52.0127, GNorm = 0.0032, lr_0 = 6.6056e-04
Validation auc = 0.682629
Epoch 250
Validation auc = 0.682160
Epoch 251
Validation auc = 0.682629
Epoch 252
Validation auc = 0.683099
Epoch 253
Validation auc = 0.683099
Epoch 254
Loss = 8.0067e-05, PNorm = 52.0156, GNorm = 0.0032, lr_0 = 6.5491e-04
Validation auc = 0.683099
Epoch 255
Validation auc = 0.683099
Epoch 256
Validation auc = 0.683568
Epoch 257
Validation auc = 0.684038
Epoch 258
Validation auc = 0.684038
Epoch 259
Loss = 1.4338e-04, PNorm = 52.0184, GNorm = 0.0109, lr_0 = 6.4931e-04
Validation auc = 0.684038
Epoch 260
Validation auc = 0.684038
Epoch 261
Validation auc = 0.684038
Epoch 262
Validation auc = 0.684038
Epoch 263
Validation auc = 0.684507
Epoch 264
Loss = 6.3172e-05, PNorm = 52.0210, GNorm = 0.0019, lr_0 = 6.4376e-04
Validation auc = 0.684977
Epoch 265
Validation auc = 0.684977
Epoch 266
Validation auc = 0.684507
Epoch 267
Validation auc = 0.684038
Epoch 268
Validation auc = 0.684038
Epoch 269
Loss = 1.2700e-04, PNorm = 52.0235, GNorm = 0.0052, lr_0 = 6.3826e-04
Validation auc = 0.684038
Epoch 270
Validation auc = 0.683568
Epoch 271
Validation auc = 0.683568
Epoch 272
Validation auc = 0.684038
Epoch 273
Validation auc = 0.684038
Epoch 274
Loss = 1.1308e-04, PNorm = 52.0259, GNorm = 0.0043, lr_0 = 6.3280e-04
Validation auc = 0.683099
Epoch 275
Validation auc = 0.683099
Epoch 276
Validation auc = 0.683099
Epoch 277
Validation auc = 0.683099
Epoch 278
Validation auc = 0.683099
Epoch 279
Loss = 7.0330e-05, PNorm = 52.0284, GNorm = 0.0036, lr_0 = 6.2739e-04
Validation auc = 0.683099
Epoch 280
Validation auc = 0.683099
Epoch 281
Validation auc = 0.683099
Epoch 282
Validation auc = 0.683568
Epoch 283
Validation auc = 0.683568
Epoch 284
Loss = 1.0096e-04, PNorm = 52.0311, GNorm = 0.0074, lr_0 = 6.2203e-04
Validation auc = 0.684038
Epoch 285
Validation auc = 0.684038
Epoch 286
Validation auc = 0.684038
Epoch 287
Validation auc = 0.684507
Epoch 288
Validation auc = 0.684977
Epoch 289
Loss = 9.4889e-05, PNorm = 52.0336, GNorm = 0.0030, lr_0 = 6.1671e-04
Validation auc = 0.684977
Epoch 290
Validation auc = 0.685915
Epoch 291
Validation auc = 0.686385
Epoch 292
Validation auc = 0.686385
Epoch 293
Validation auc = 0.686385
Epoch 294
Loss = 1.0660e-04, PNorm = 52.0360, GNorm = 0.0014, lr_0 = 6.1144e-04
Validation auc = 0.686854
Epoch 295
Validation auc = 0.686854
Epoch 296
Validation auc = 0.686385
Epoch 297
Validation auc = 0.685915
Epoch 298
Validation auc = 0.685915
Epoch 299
Loss = 6.1645e-05, PNorm = 52.0384, GNorm = 0.0027, lr_0 = 6.0621e-04
Validation auc = 0.685915
Model 0 best validation auc = 0.784038 on epoch 3
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test auc = 0.928356
Ensemble test auc = 0.928356
Fold 3
Splitting data with seed 3
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1200, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1300, out_features=1300, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.0, inplace=False)
    (7): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 3,253,901
Moving model to cuda
Epoch 0
Validation auc = 0.674178
Epoch 1
Validation auc = 0.758216
Epoch 2
Validation auc = 0.763850
Epoch 3
Validation auc = 0.775117
Epoch 4
Loss = 6.5878e-01, PNorm = 50.5438, GNorm = 8.7368, lr_0 = 6.5000e-04
Validation auc = 0.795305
Epoch 5
Validation auc = 0.744601
Epoch 6
Validation auc = 0.707042
Epoch 7
Validation auc = 0.716432
Epoch 8
Validation auc = 0.711737
Epoch 9
Loss = 2.7189e-01, PNorm = 50.6740, GNorm = 4.3687, lr_0 = 9.9743e-04
Validation auc = 0.694366
Epoch 10
Validation auc = 0.708451
Epoch 11
Validation auc = 0.706573
Epoch 12
Validation auc = 0.728169
Epoch 13
Validation auc = 0.740845
Epoch 14
Loss = 1.4263e-01, PNorm = 50.8107, GNorm = 2.2207, lr_0 = 9.8890e-04
Validation auc = 0.737089
Epoch 15
Validation auc = 0.721127
Epoch 16
Validation auc = 0.716901
Epoch 17
Validation auc = 0.717840
Epoch 18
Validation auc = 0.728169
Epoch 19
Loss = 6.3818e-02, PNorm = 50.9110, GNorm = 1.5623, lr_0 = 9.8045e-04
Validation auc = 0.733333
Epoch 20
Validation auc = 0.735211
Epoch 21
Validation auc = 0.719249
Epoch 22
Validation auc = 0.727700
Epoch 23
Validation auc = 0.731455
Epoch 24
Loss = 1.1963e-01, PNorm = 50.9951, GNorm = 1.3830, lr_0 = 9.7207e-04
Validation auc = 0.718310
Epoch 25
Validation auc = 0.720188
Epoch 26
Validation auc = 0.735681
Epoch 27
Validation auc = 0.743192
Epoch 28
Validation auc = 0.737559
Epoch 29
Loss = 7.7115e-02, PNorm = 51.0708, GNorm = 1.8307, lr_0 = 9.6376e-04
Validation auc = 0.733333
Epoch 30
Validation auc = 0.723005
Epoch 31
Validation auc = 0.697653
Epoch 32
Validation auc = 0.697183
Epoch 33
Validation auc = 0.700939
Epoch 34
Loss = 1.3613e-02, PNorm = 51.1375, GNorm = 0.2239, lr_0 = 9.5552e-04
Validation auc = 0.732864
Epoch 35
Validation auc = 0.748357
Epoch 36
Validation auc = 0.737559
Epoch 37
Validation auc = 0.730516
Epoch 38
Validation auc = 0.690610
Epoch 39
Loss = 2.8151e-02, PNorm = 51.1947, GNorm = 1.3450, lr_0 = 9.4735e-04
Validation auc = 0.678873
Epoch 40
Validation auc = 0.669014
Epoch 41
Validation auc = 0.661972
Epoch 42
Validation auc = 0.680282
Epoch 43
Validation auc = 0.707512
Epoch 44
Loss = 8.7774e-02, PNorm = 51.2585, GNorm = 3.7435, lr_0 = 9.3925e-04
Validation auc = 0.731455
Epoch 45
Validation auc = 0.738498
Epoch 46
Validation auc = 0.742254
Epoch 47
Validation auc = 0.735681
Epoch 48
Validation auc = 0.735211
Epoch 49
Loss = 6.6933e-02, PNorm = 51.3219, GNorm = 0.9819, lr_0 = 9.3122e-04
Validation auc = 0.737089
Epoch 50
Validation auc = 0.738498
Epoch 51
Validation auc = 0.733803
Epoch 52
Validation auc = 0.724883
Epoch 53
Validation auc = 0.723474
Epoch 54
Loss = 1.0006e-02, PNorm = 51.3637, GNorm = 0.3550, lr_0 = 9.2326e-04
Validation auc = 0.713146
Epoch 55
Validation auc = 0.710798
Epoch 56
Validation auc = 0.709390
Epoch 57
Validation auc = 0.711268
Epoch 58
Validation auc = 0.716432
Epoch 59
Loss = 8.2001e-03, PNorm = 51.3921, GNorm = 0.5897, lr_0 = 9.1537e-04
Validation auc = 0.720657
Epoch 60
Validation auc = 0.726761
Epoch 61
Validation auc = 0.728169
Epoch 62
Validation auc = 0.730516
Epoch 63
Validation auc = 0.734272
Epoch 64
Loss = 4.5430e-02, PNorm = 51.4165, GNorm = 0.1474, lr_0 = 9.0754e-04
Validation auc = 0.725822
Epoch 65
Validation auc = 0.716432
Epoch 66
Validation auc = 0.715962
Epoch 67
Validation auc = 0.715023
Epoch 68
Validation auc = 0.711268
Epoch 69
Loss = 2.9554e-02, PNorm = 51.4383, GNorm = 0.0708, lr_0 = 8.9978e-04
Validation auc = 0.704695
Epoch 70
Validation auc = 0.701408
Epoch 71
Validation auc = 0.710329
Epoch 72
Validation auc = 0.723474
Epoch 73
Validation auc = 0.724413
Epoch 74
Loss = 1.9072e-03, PNorm = 51.4583, GNorm = 0.0820, lr_0 = 8.9209e-04
Validation auc = 0.724413
Epoch 75
Validation auc = 0.726761
Epoch 76
Validation auc = 0.723474
Epoch 77
Validation auc = 0.711737
Epoch 78
Validation auc = 0.705164
Epoch 79
Loss = 7.1208e-03, PNorm = 51.4778, GNorm = 0.5239, lr_0 = 8.8447e-04
Validation auc = 0.705164
Epoch 80
Validation auc = 0.703756
Epoch 81
Validation auc = 0.707512
Epoch 82
Validation auc = 0.718779
Epoch 83
Validation auc = 0.729577
Epoch 84
Loss = 1.9451e-03, PNorm = 51.4986, GNorm = 0.1330, lr_0 = 8.7691e-04
Validation auc = 0.737089
Epoch 85
Validation auc = 0.743192
Epoch 86
Validation auc = 0.743662
Epoch 87
Validation auc = 0.742254
Epoch 88
Validation auc = 0.744601
Epoch 89
Loss = 2.3611e-02, PNorm = 51.5138, GNorm = 1.0970, lr_0 = 8.6941e-04
Validation auc = 0.734742
Epoch 90
Validation auc = 0.727700
Epoch 91
Validation auc = 0.720657
Epoch 92
Validation auc = 0.718779
Epoch 93
Validation auc = 0.709390
Epoch 94
Loss = 5.8982e-03, PNorm = 51.5284, GNorm = 0.2658, lr_0 = 8.6198e-04
Validation auc = 0.701878
Epoch 95
Validation auc = 0.700000
Epoch 96
Validation auc = 0.700939
Epoch 97
Validation auc = 0.696714
Epoch 98
Validation auc = 0.709390
Epoch 99
Loss = 2.8775e-03, PNorm = 51.5420, GNorm = 0.3390, lr_0 = 8.5461e-04
Validation auc = 0.717840
Epoch 100
Validation auc = 0.719718
Epoch 101
Validation auc = 0.715023
Epoch 102
Validation auc = 0.707981
Epoch 103
Validation auc = 0.708451
Epoch 104
Loss = 1.3527e-02, PNorm = 51.5555, GNorm = 2.0240, lr_0 = 8.4730e-04
Validation auc = 0.713615
Epoch 105
Validation auc = 0.713615
Epoch 106
Validation auc = 0.719718
Epoch 107
Validation auc = 0.715023
Epoch 108
Validation auc = 0.713146
Epoch 109
Loss = 8.9274e-02, PNorm = 51.5675, GNorm = 0.0630, lr_0 = 8.4006e-04
Validation auc = 0.713146
Epoch 110
Validation auc = 0.707512
Epoch 111
Validation auc = 0.706573
Epoch 112
Validation auc = 0.705634
Epoch 113
Validation auc = 0.702347
Epoch 114
Loss = 3.4991e-02, PNorm = 51.5782, GNorm = 0.0845, lr_0 = 8.3288e-04
Validation auc = 0.704225
Epoch 115
Validation auc = 0.698592
Epoch 116
Validation auc = 0.698592
Epoch 117
Validation auc = 0.700000
Epoch 118
Validation auc = 0.701408
Epoch 119
Loss = 1.2991e-03, PNorm = 51.5873, GNorm = 0.0169, lr_0 = 8.2576e-04
Validation auc = 0.698592
Epoch 120
Validation auc = 0.701878
Epoch 121
Validation auc = 0.699061
Epoch 122
Validation auc = 0.703286
Epoch 123
Validation auc = 0.698592
Epoch 124
Loss = 3.1377e-02, PNorm = 51.5961, GNorm = 0.0868, lr_0 = 8.1870e-04
Validation auc = 0.702817
Epoch 125
Validation auc = 0.702347
Epoch 126
Validation auc = 0.704695
Epoch 127
Validation auc = 0.703756
Epoch 128
Validation auc = 0.702817
Epoch 129
Loss = 4.8062e-02, PNorm = 51.6051, GNorm = 0.0179, lr_0 = 8.1170e-04
Validation auc = 0.699061
Epoch 130
Validation auc = 0.700469
Epoch 131
Validation auc = 0.700000
Epoch 132
Validation auc = 0.701878
Epoch 133
Validation auc = 0.700469
Epoch 134
Loss = 6.2726e-04, PNorm = 51.6120, GNorm = 0.0294, lr_0 = 8.0476e-04
Validation auc = 0.700000
Epoch 135
Validation auc = 0.697183
Epoch 136
Validation auc = 0.696244
Epoch 137
Validation auc = 0.698122
Epoch 138
Validation auc = 0.700939
Epoch 139
Loss = 8.9321e-04, PNorm = 51.6198, GNorm = 0.0123, lr_0 = 7.9788e-04
Validation auc = 0.701408
Epoch 140
Validation auc = 0.699531
Epoch 141
Validation auc = 0.699061
Epoch 142
Validation auc = 0.702817
Epoch 143
Validation auc = 0.700000
Epoch 144
Loss = 2.3702e-02, PNorm = 51.6288, GNorm = 2.1272, lr_0 = 7.9106e-04
Validation auc = 0.690610
Epoch 145
Validation auc = 0.692019
Epoch 146
Validation auc = 0.689671
Epoch 147
Validation auc = 0.687324
Epoch 148
Validation auc = 0.699061
Epoch 149
Loss = 3.7298e-03, PNorm = 51.6433, GNorm = 0.5182, lr_0 = 7.8430e-04
Validation auc = 0.700939
Epoch 150
Validation auc = 0.707512
Epoch 151
Validation auc = 0.703286
Epoch 152
Validation auc = 0.703286
Epoch 153
Validation auc = 0.703756
Epoch 154
Loss = 5.0391e-02, PNorm = 51.6610, GNorm = 3.4752, lr_0 = 7.7759e-04
Validation auc = 0.700469
Epoch 155
Validation auc = 0.699531
Epoch 156
Validation auc = 0.694836
Epoch 157
Validation auc = 0.690141
Epoch 158
Validation auc = 0.685915
Epoch 159
Loss = 2.4639e-02, PNorm = 51.6821, GNorm = 0.1027, lr_0 = 7.7095e-04
Validation auc = 0.684507
Epoch 160
Validation auc = 0.680751
Epoch 161
Validation auc = 0.684507
Epoch 162
Validation auc = 0.690141
Epoch 163
Validation auc = 0.692019
Epoch 164
Loss = 1.9157e-02, PNorm = 51.6994, GNorm = 0.0930, lr_0 = 7.6436e-04
Validation auc = 0.696244
Epoch 165
Validation auc = 0.698122
Epoch 166
Validation auc = 0.693427
Epoch 167
Validation auc = 0.699061
Epoch 168
Validation auc = 0.702817
Epoch 169
Loss = 5.8690e-02, PNorm = 51.7184, GNorm = 2.1009, lr_0 = 7.5782e-04
Validation auc = 0.701878
Epoch 170
Validation auc = 0.701408
Epoch 171
Validation auc = 0.703756
Epoch 172
Validation auc = 0.708451
Epoch 173
Validation auc = 0.718310
Epoch 174
Loss = 3.7564e-02, PNorm = 51.7487, GNorm = 2.0288, lr_0 = 7.5134e-04
Validation auc = 0.715962
Epoch 175
Validation auc = 0.708451
Epoch 176
Validation auc = 0.710798
Epoch 177
Validation auc = 0.713146
Epoch 178
Validation auc = 0.715023
Epoch 179
Loss = 2.5463e-03, PNorm = 51.7879, GNorm = 0.0462, lr_0 = 7.4492e-04
Validation auc = 0.715023
Epoch 180
Validation auc = 0.716432
Epoch 181
Validation auc = 0.719718
Epoch 182
Validation auc = 0.720188
Epoch 183
Validation auc = 0.722535
Epoch 184
Loss = 4.9331e-04, PNorm = 51.8143, GNorm = 0.0116, lr_0 = 7.3855e-04
Validation auc = 0.722066
Epoch 185
Validation auc = 0.720188
Epoch 186
Validation auc = 0.719249
Epoch 187
Validation auc = 0.720188
Epoch 188
Validation auc = 0.722066
Epoch 189
Loss = 1.1528e-03, PNorm = 51.8300, GNorm = 0.0161, lr_0 = 7.3224e-04
Validation auc = 0.722535
Epoch 190
Validation auc = 0.720188
Epoch 191
Validation auc = 0.722535
Epoch 192
Validation auc = 0.722535
Epoch 193
Validation auc = 0.721127
Epoch 194
Loss = 9.5453e-04, PNorm = 51.8436, GNorm = 0.0192, lr_0 = 7.2598e-04
Validation auc = 0.721596
Epoch 195
Validation auc = 0.719249
Epoch 196
Validation auc = 0.717371
Epoch 197
Validation auc = 0.716901
Epoch 198
Validation auc = 0.718310
Epoch 199
Loss = 2.7651e-04, PNorm = 51.8533, GNorm = 0.0055, lr_0 = 7.1977e-04
Validation auc = 0.718779
Epoch 200
Validation auc = 0.719249
Epoch 201
Validation auc = 0.720188
Epoch 202
Validation auc = 0.718310
Epoch 203
Validation auc = 0.716432
Epoch 204
Loss = 3.3901e-04, PNorm = 51.8601, GNorm = 0.0195, lr_0 = 7.1362e-04
Validation auc = 0.716432
Epoch 205
Validation auc = 0.715962
Epoch 206
Validation auc = 0.715493
Epoch 207
Validation auc = 0.715493
Epoch 208
Validation auc = 0.715023
Epoch 209
Loss = 4.2647e-04, PNorm = 51.8662, GNorm = 0.0097, lr_0 = 7.0752e-04
Validation auc = 0.713615
Epoch 210
Validation auc = 0.712676
Epoch 211
Validation auc = 0.713146
Epoch 212
Validation auc = 0.712207
Epoch 213
Validation auc = 0.711268
Epoch 214
Loss = 4.0330e-04, PNorm = 51.8740, GNorm = 0.0182, lr_0 = 7.0147e-04
Validation auc = 0.711268
Epoch 215
Validation auc = 0.710329
Epoch 216
Validation auc = 0.711268
Epoch 217
Validation auc = 0.710329
Epoch 218
Validation auc = 0.711268
Epoch 219
Loss = 2.1797e-04, PNorm = 51.8841, GNorm = 0.0053, lr_0 = 6.9548e-04
Validation auc = 0.710798
Epoch 220
Validation auc = 0.709390
Epoch 221
Validation auc = 0.709390
Epoch 222
Validation auc = 0.708920
Epoch 223
Validation auc = 0.708451
Epoch 224
Loss = 1.3549e-04, PNorm = 51.8944, GNorm = 0.0054, lr_0 = 6.8953e-04
Validation auc = 0.708451
Epoch 225
Validation auc = 0.707981
Epoch 226
Validation auc = 0.707981
Epoch 227
Validation auc = 0.707042
Epoch 228
Validation auc = 0.706573
Epoch 229
Loss = 1.0690e-04, PNorm = 51.9046, GNorm = 0.0031, lr_0 = 6.8364e-04
Validation auc = 0.706573
Epoch 230
Validation auc = 0.706103
Epoch 231
Validation auc = 0.705634
Epoch 232
Validation auc = 0.705634
Epoch 233
Validation auc = 0.705634
Epoch 234
Loss = 1.1705e-04, PNorm = 51.9140, GNorm = 0.0025, lr_0 = 6.7779e-04
Validation auc = 0.705634
Epoch 235
Validation auc = 0.706103
Epoch 236
Validation auc = 0.706573
Epoch 237
Validation auc = 0.706103
Epoch 238
Validation auc = 0.706103
Epoch 239
Loss = 1.0274e-04, PNorm = 51.9235, GNorm = 0.0030, lr_0 = 6.7200e-04
Validation auc = 0.706573
Epoch 240
Validation auc = 0.706103
Epoch 241
Validation auc = 0.706103
Epoch 242
Validation auc = 0.706103
Epoch 243
Validation auc = 0.705634
Epoch 244
Loss = 1.3322e-04, PNorm = 51.9316, GNorm = 0.0098, lr_0 = 6.6625e-04
Validation auc = 0.706103
Epoch 245
Validation auc = 0.705164
Epoch 246
Validation auc = 0.705164
Epoch 247
Validation auc = 0.704695
Epoch 248
Validation auc = 0.705164
Epoch 249
Loss = 6.2197e-05, PNorm = 51.9394, GNorm = 0.0019, lr_0 = 6.6056e-04
Validation auc = 0.704225
Epoch 250
Validation auc = 0.703756
Epoch 251
Validation auc = 0.704225
Epoch 252
Validation auc = 0.703756
Epoch 253
Validation auc = 0.703286
Epoch 254
Loss = 7.9177e-05, PNorm = 51.9481, GNorm = 0.0028, lr_0 = 6.5491e-04
Validation auc = 0.702817
Epoch 255
Validation auc = 0.701878
Epoch 256
Validation auc = 0.701878
Epoch 257
Validation auc = 0.701878
Epoch 258
Validation auc = 0.702347
Epoch 259
Loss = 8.1601e-05, PNorm = 51.9573, GNorm = 0.0051, lr_0 = 6.4931e-04
Validation auc = 0.702347
Epoch 260
Validation auc = 0.702347
Epoch 261
Validation auc = 0.702347
Epoch 262
Validation auc = 0.702347
Epoch 263
Validation auc = 0.702347
Epoch 264
Loss = 4.9331e-05, PNorm = 51.9655, GNorm = 0.0022, lr_0 = 6.4376e-04
Validation auc = 0.701878
Epoch 265
Validation auc = 0.701878
Epoch 266
Validation auc = 0.701878
Epoch 267
Validation auc = 0.701878
Epoch 268
Validation auc = 0.701878
Epoch 269
Loss = 6.6352e-05, PNorm = 51.9731, GNorm = 0.0034, lr_0 = 6.3826e-04
Validation auc = 0.701408
Epoch 270
Validation auc = 0.701408
Epoch 271
Validation auc = 0.701408
Epoch 272
Validation auc = 0.700939
Epoch 273
Validation auc = 0.700939
Epoch 274
Loss = 2.9226e-05, PNorm = 51.9800, GNorm = 0.0012, lr_0 = 6.3280e-04
Validation auc = 0.701408
Epoch 275
Validation auc = 0.700469
Epoch 276
Validation auc = 0.700469
Epoch 277
Validation auc = 0.700469
Epoch 278
Validation auc = 0.700469
Epoch 279
Loss = 4.3818e-05, PNorm = 51.9868, GNorm = 0.0027, lr_0 = 6.2739e-04
Validation auc = 0.700469
Epoch 280
Validation auc = 0.700469
Epoch 281
Validation auc = 0.700469
Epoch 282
Validation auc = 0.700000
Epoch 283
Validation auc = 0.700469
Epoch 284
Loss = 4.8982e-05, PNorm = 51.9932, GNorm = 0.0007, lr_0 = 6.2203e-04
Validation auc = 0.701408
Epoch 285
Validation auc = 0.701408
Epoch 286
Validation auc = 0.701408
Epoch 287
Validation auc = 0.701878
Epoch 288
Validation auc = 0.701408
Epoch 289
Loss = 2.2638e-05, PNorm = 51.9998, GNorm = 0.0005, lr_0 = 6.1671e-04
Validation auc = 0.701408
Epoch 290
Validation auc = 0.701408
Epoch 291
Validation auc = 0.701408
Epoch 292
Validation auc = 0.701408
Epoch 293
Validation auc = 0.700469
Epoch 294
Loss = 2.2504e-05, PNorm = 52.0060, GNorm = 0.0006, lr_0 = 6.1144e-04
Validation auc = 0.700469
Epoch 295
Validation auc = 0.700469
Epoch 296
Validation auc = 0.700469
Epoch 297
Validation auc = 0.700469
Epoch 298
Validation auc = 0.700000
Epoch 299
Loss = 2.4032e-05, PNorm = 52.0117, GNorm = 0.0008, lr_0 = 6.0621e-04
Validation auc = 0.700000
Model 0 best validation auc = 0.795305 on epoch 4
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test auc = 0.782661
Ensemble test auc = 0.782661
Fold 4
Splitting data with seed 4
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1200, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1300, out_features=1300, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.0, inplace=False)
    (7): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 3,253,901
Moving model to cuda
Epoch 0
Validation auc = 0.650704
Epoch 1
Validation auc = 0.622300
Epoch 2
Validation auc = 0.716901
Epoch 3
Validation auc = 0.725352
Epoch 4
Loss = 5.6115e-01, PNorm = 50.5460, GNorm = 8.0869, lr_0 = 6.5000e-04
Validation auc = 0.740845
Epoch 5
Validation auc = 0.746948
Epoch 6
Validation auc = 0.709859
Epoch 7
Validation auc = 0.700469
Epoch 8
Validation auc = 0.705164
Epoch 9
Loss = 3.4182e-01, PNorm = 50.6863, GNorm = 9.2963, lr_0 = 9.9743e-04
Validation auc = 0.684038
Epoch 10
Validation auc = 0.718310
Epoch 11
Validation auc = 0.724883
Epoch 12
Validation auc = 0.722535
Epoch 13
Validation auc = 0.728169
Epoch 14
Loss = 1.8294e-01, PNorm = 50.8507, GNorm = 2.8461, lr_0 = 9.8890e-04
Validation auc = 0.725822
Epoch 15
Validation auc = 0.748357
Epoch 16
Validation auc = 0.745070
Epoch 17
Validation auc = 0.734742
Epoch 18
Validation auc = 0.727230
Epoch 19
Loss = 1.4329e-01, PNorm = 50.9767, GNorm = 1.5943, lr_0 = 9.8045e-04
Validation auc = 0.719718
Epoch 20
Validation auc = 0.713146
Epoch 21
Validation auc = 0.719718
Epoch 22
Validation auc = 0.733333
Epoch 23
Validation auc = 0.758685
Epoch 24
Loss = 1.2303e-01, PNorm = 51.0693, GNorm = 0.2910, lr_0 = 9.7207e-04
Validation auc = 0.767606
Epoch 25
Validation auc = 0.768545
Epoch 26
Validation auc = 0.744601
Epoch 27
Validation auc = 0.725352
Epoch 28
Validation auc = 0.721127
Epoch 29
Loss = 5.4583e-02, PNorm = 51.1366, GNorm = 1.3572, lr_0 = 9.6376e-04
Validation auc = 0.715493
Epoch 30
Validation auc = 0.712676
Epoch 31
Validation auc = 0.720188
Epoch 32
Validation auc = 0.729108
Epoch 33
Validation auc = 0.748357
Epoch 34
Loss = 1.2097e-01, PNorm = 51.1892, GNorm = 1.7502, lr_0 = 9.5552e-04
Validation auc = 0.734742
Epoch 35
Validation auc = 0.716432
Epoch 36
Validation auc = 0.707512
Epoch 37
Validation auc = 0.698592
Epoch 38
Validation auc = 0.685446
Epoch 39
Loss = 3.5952e-02, PNorm = 51.2382, GNorm = 0.2205, lr_0 = 9.4735e-04
Validation auc = 0.683568
Epoch 40
Validation auc = 0.689671
Epoch 41
Validation auc = 0.692488
Epoch 42
Validation auc = 0.694836
Epoch 43
Validation auc = 0.694366
Epoch 44
Loss = 3.0387e-02, PNorm = 51.2822, GNorm = 1.5524, lr_0 = 9.3925e-04
Validation auc = 0.697183
Epoch 45
Validation auc = 0.702817
Epoch 46
Validation auc = 0.718779
Epoch 47
Validation auc = 0.717371
Epoch 48
Validation auc = 0.713615
Epoch 49
Loss = 1.1798e-02, PNorm = 51.3187, GNorm = 0.2512, lr_0 = 9.3122e-04
Validation auc = 0.713615
Epoch 50
Validation auc = 0.712207
Epoch 51
Validation auc = 0.705164
Epoch 52
Validation auc = 0.705164
Epoch 53
Validation auc = 0.708451
Epoch 54
Loss = 6.9286e-03, PNorm = 51.3492, GNorm = 0.2433, lr_0 = 9.2326e-04
Validation auc = 0.719249
Epoch 55
Validation auc = 0.722066
Epoch 56
Validation auc = 0.719249
Epoch 57
Validation auc = 0.715023
Epoch 58
Validation auc = 0.702817
Epoch 59
Loss = 1.2917e-01, PNorm = 51.3787, GNorm = 6.7180, lr_0 = 9.1537e-04
Validation auc = 0.674648
Epoch 60
Validation auc = 0.656808
Epoch 61
Validation auc = 0.664789
Epoch 62
Validation auc = 0.677934
Epoch 63
Validation auc = 0.695305
Epoch 64
Loss = 3.2075e-02, PNorm = 51.4334, GNorm = 1.5365, lr_0 = 9.0754e-04
Validation auc = 0.697183
Epoch 65
Validation auc = 0.704695
Epoch 66
Validation auc = 0.699061
Epoch 67
Validation auc = 0.686385
Epoch 68
Validation auc = 0.685446
Epoch 69
Loss = 2.7251e-02, PNorm = 51.4967, GNorm = 0.6630, lr_0 = 8.9978e-04
Validation auc = 0.682629
Epoch 70
Validation auc = 0.679812
Epoch 71
Validation auc = 0.686385
Epoch 72
Validation auc = 0.693427
Epoch 73
Validation auc = 0.704225
Epoch 74
Loss = 5.2276e-02, PNorm = 51.5456, GNorm = 0.3339, lr_0 = 8.9209e-04
Validation auc = 0.707981
Epoch 75
Validation auc = 0.707981
Epoch 76
Validation auc = 0.700000
Epoch 77
Validation auc = 0.698122
Epoch 78
Validation auc = 0.705634
Epoch 79
Loss = 7.6913e-03, PNorm = 51.5811, GNorm = 0.3306, lr_0 = 8.8447e-04
Validation auc = 0.705634
Epoch 80
Validation auc = 0.703756
Epoch 81
Validation auc = 0.702817
Epoch 82
Validation auc = 0.695775
Epoch 83
Validation auc = 0.691080
Epoch 84
Loss = 2.6689e-02, PNorm = 51.6101, GNorm = 2.5063, lr_0 = 8.7691e-04
Validation auc = 0.686385
Epoch 85
Validation auc = 0.689671
Epoch 86
Validation auc = 0.685446
Epoch 87
Validation auc = 0.678873
Epoch 88
Validation auc = 0.677465
Epoch 89
Loss = 2.4148e-03, PNorm = 51.6327, GNorm = 0.1536, lr_0 = 8.6941e-04
Validation auc = 0.676056
Epoch 90
Validation auc = 0.673709
Epoch 91
Validation auc = 0.676056
Epoch 92
Validation auc = 0.682629
Epoch 93
Validation auc = 0.694836
Epoch 94
Loss = 1.8865e-03, PNorm = 51.6534, GNorm = 0.1364, lr_0 = 8.6198e-04
Validation auc = 0.701878
Epoch 95
Validation auc = 0.704695
Epoch 96
Validation auc = 0.707042
Epoch 97
Validation auc = 0.708920
Epoch 98
Validation auc = 0.714554
Epoch 99
Loss = 1.3839e-02, PNorm = 51.6741, GNorm = 1.1279, lr_0 = 8.5461e-04
Validation auc = 0.702817
Epoch 100
Validation auc = 0.699061
Epoch 101
Validation auc = 0.693427
Epoch 102
Validation auc = 0.701408
Epoch 103
Validation auc = 0.699531
Epoch 104
Loss = 4.9071e-03, PNorm = 51.7015, GNorm = 0.0986, lr_0 = 8.4730e-04
Validation auc = 0.695305
Epoch 105
Validation auc = 0.689671
Epoch 106
Validation auc = 0.688732
Epoch 107
Validation auc = 0.690610
Epoch 108
Validation auc = 0.689671
Epoch 109
Loss = 1.8995e-02, PNorm = 51.7230, GNorm = 1.0881, lr_0 = 8.4006e-04
Validation auc = 0.688263
Epoch 110
Validation auc = 0.685915
Epoch 111
Validation auc = 0.685446
Epoch 112
Validation auc = 0.680751
Epoch 113
Validation auc = 0.683568
Epoch 114
Loss = 4.3101e-03, PNorm = 51.7413, GNorm = 0.1269, lr_0 = 8.3288e-04
Validation auc = 0.683099
Epoch 115
Validation auc = 0.687324
Epoch 116
Validation auc = 0.691549
Epoch 117
Validation auc = 0.692488
Epoch 118
Validation auc = 0.694836
Epoch 119
Loss = 5.1382e-03, PNorm = 51.7567, GNorm = 0.4149, lr_0 = 8.2576e-04
Validation auc = 0.688732
Epoch 120
Validation auc = 0.687793
Epoch 121
Validation auc = 0.685915
Epoch 122
Validation auc = 0.686385
Epoch 123
Validation auc = 0.685446
Epoch 124
Loss = 1.7520e-03, PNorm = 51.7680, GNorm = 0.0267, lr_0 = 8.1870e-04
Validation auc = 0.685915
Epoch 125
Validation auc = 0.686385
Epoch 126
Validation auc = 0.684977
Epoch 127
Validation auc = 0.685446
Epoch 128
Validation auc = 0.684507
Epoch 129
Loss = 9.4367e-04, PNorm = 51.7760, GNorm = 0.0142, lr_0 = 8.1170e-04
Validation auc = 0.684977
Epoch 130
Validation auc = 0.684977
Epoch 131
Validation auc = 0.687324
Epoch 132
Validation auc = 0.688732
Epoch 133
Validation auc = 0.690141
Epoch 134
Loss = 1.5341e-03, PNorm = 51.7829, GNorm = 0.0232, lr_0 = 8.0476e-04
Validation auc = 0.690610
Epoch 135
Validation auc = 0.689671
Epoch 136
Validation auc = 0.688732
Epoch 137
Validation auc = 0.688732
Epoch 138
Validation auc = 0.688732
Epoch 139
Loss = 4.0723e-04, PNorm = 51.7884, GNorm = 0.0197, lr_0 = 7.9788e-04
Validation auc = 0.688263
Epoch 140
Validation auc = 0.688732
Epoch 141
Validation auc = 0.688263
Epoch 142
Validation auc = 0.686854
Epoch 143
Validation auc = 0.685915
Epoch 144
Loss = 4.9175e-04, PNorm = 51.7938, GNorm = 0.0131, lr_0 = 7.9106e-04
Validation auc = 0.684977
Epoch 145
Validation auc = 0.685446
Epoch 146
Validation auc = 0.684977
Epoch 147
Validation auc = 0.684977
Epoch 148
Validation auc = 0.684977
Epoch 149
Loss = 6.4480e-04, PNorm = 51.7995, GNorm = 0.0216, lr_0 = 7.8430e-04
Validation auc = 0.684038
Epoch 150
Validation auc = 0.684038
Epoch 151
Validation auc = 0.684038
Epoch 152
Validation auc = 0.684038
Epoch 153
Validation auc = 0.684977
Epoch 154
Loss = 4.1264e-04, PNorm = 51.8059, GNorm = 0.0067, lr_0 = 7.7759e-04
Validation auc = 0.686385
Epoch 155
Validation auc = 0.686385
Epoch 156
Validation auc = 0.686854
Epoch 157
Validation auc = 0.687793
Epoch 158
Validation auc = 0.688263
Epoch 159
Loss = 5.3293e-04, PNorm = 51.8134, GNorm = 0.0082, lr_0 = 7.7095e-04
Validation auc = 0.686854
Epoch 160
Validation auc = 0.687793
Epoch 161
Validation auc = 0.685915
Epoch 162
Validation auc = 0.684977
Epoch 163
Validation auc = 0.685915
Epoch 164
Loss = 2.6859e-04, PNorm = 51.8214, GNorm = 0.0078, lr_0 = 7.6436e-04
Validation auc = 0.685446
Epoch 165
Validation auc = 0.684977
Epoch 166
Validation auc = 0.684507
Epoch 167
Validation auc = 0.684977
Epoch 168
Validation auc = 0.685446
Epoch 169
Loss = 4.1797e-04, PNorm = 51.8299, GNorm = 0.0371, lr_0 = 7.5782e-04
Validation auc = 0.685446
Epoch 170
Validation auc = 0.685446
Epoch 171
Validation auc = 0.685446
Epoch 172
Validation auc = 0.685446
Epoch 173
Validation auc = 0.684977
Epoch 174
Loss = 2.6121e-04, PNorm = 51.8394, GNorm = 0.0087, lr_0 = 7.5134e-04
Validation auc = 0.685446
Epoch 175
Validation auc = 0.685446
Epoch 176
Validation auc = 0.685446
Epoch 177
Validation auc = 0.684977
Epoch 178
Validation auc = 0.684977
Epoch 179
Loss = 3.2504e-04, PNorm = 51.8485, GNorm = 0.0096, lr_0 = 7.4492e-04
Validation auc = 0.684507
Epoch 180
Validation auc = 0.684507
Epoch 181
Validation auc = 0.684507
Epoch 182
Validation auc = 0.683568
Epoch 183
Validation auc = 0.683568
Epoch 184
Loss = 2.5602e-04, PNorm = 51.8567, GNorm = 0.0048, lr_0 = 7.3855e-04
Validation auc = 0.683099
Epoch 185
Validation auc = 0.683568
Epoch 186
Validation auc = 0.683568
Epoch 187
Validation auc = 0.684038
Epoch 188
Validation auc = 0.684038
Epoch 189
Loss = 2.5850e-04, PNorm = 51.8656, GNorm = 0.0073, lr_0 = 7.3224e-04
Validation auc = 0.683568
Epoch 190
Validation auc = 0.683568
Epoch 191
Validation auc = 0.683099
Epoch 192
Validation auc = 0.683099
Epoch 193
Validation auc = 0.683099
Epoch 194
Loss = 1.9090e-04, PNorm = 51.8756, GNorm = 0.0045, lr_0 = 7.2598e-04
Validation auc = 0.683099
Epoch 195
Validation auc = 0.683099
Epoch 196
Validation auc = 0.683099
Epoch 197
Validation auc = 0.683099
Epoch 198
Validation auc = 0.683099
Epoch 199
Loss = 1.2316e-04, PNorm = 51.8843, GNorm = 0.0059, lr_0 = 7.1977e-04
Validation auc = 0.682629
Epoch 200
Validation auc = 0.682160
Epoch 201
Validation auc = 0.682629
Epoch 202
Validation auc = 0.682629
Epoch 203
Validation auc = 0.682160
Epoch 204
Loss = 1.1100e-04, PNorm = 51.8916, GNorm = 0.0028, lr_0 = 7.1362e-04
Validation auc = 0.682629
Epoch 205
Validation auc = 0.682629
Epoch 206
Validation auc = 0.682629
Epoch 207
Validation auc = 0.682629
Epoch 208
Validation auc = 0.682629
Epoch 209
Loss = 1.6302e-04, PNorm = 51.8982, GNorm = 0.0033, lr_0 = 7.0752e-04
Validation auc = 0.682629
Epoch 210
Validation auc = 0.682160
Epoch 211
Validation auc = 0.682160
Epoch 212
Validation auc = 0.682160
Epoch 213
Validation auc = 0.682160
Epoch 214
Loss = 8.6646e-05, PNorm = 51.9047, GNorm = 0.0032, lr_0 = 7.0147e-04
Validation auc = 0.681690
Epoch 215
Validation auc = 0.682160
Epoch 216
Validation auc = 0.681690
Epoch 217
Validation auc = 0.681690
Epoch 218
Validation auc = 0.681221
Epoch 219
Loss = 4.2928e-04, PNorm = 51.9113, GNorm = 0.0643, lr_0 = 6.9548e-04
Validation auc = 0.681690
Epoch 220
Validation auc = 0.683099
Epoch 221
Validation auc = 0.683099
Epoch 222
Validation auc = 0.683568
Epoch 223
Validation auc = 0.683568
Epoch 224
Loss = 1.0340e-04, PNorm = 51.9181, GNorm = 0.0030, lr_0 = 6.8953e-04
Validation auc = 0.683568
Epoch 225
Validation auc = 0.683568
Epoch 226
Validation auc = 0.683568
Epoch 227
Validation auc = 0.683568
Epoch 228
Validation auc = 0.683568
Epoch 229
Loss = 8.8788e-05, PNorm = 51.9254, GNorm = 0.0050, lr_0 = 6.8364e-04
Validation auc = 0.683568
Epoch 230
Validation auc = 0.682629
Epoch 231
Validation auc = 0.683099
Epoch 232
Validation auc = 0.682160
Epoch 233
Validation auc = 0.682160
Epoch 234
Loss = 9.5330e-05, PNorm = 51.9324, GNorm = 0.0062, lr_0 = 6.7779e-04
Validation auc = 0.682160
Epoch 235
Validation auc = 0.682160
Epoch 236
Validation auc = 0.681690
Epoch 237
Validation auc = 0.681690
Epoch 238
Validation auc = 0.681221
Epoch 239
Loss = 4.5691e-05, PNorm = 51.9386, GNorm = 0.0022, lr_0 = 6.7200e-04
Validation auc = 0.680751
Epoch 240
Validation auc = 0.681221
Epoch 241
Validation auc = 0.681690
Epoch 242
Validation auc = 0.681690
Epoch 243
Validation auc = 0.681690
Epoch 244
Loss = 4.1323e-05, PNorm = 51.9445, GNorm = 0.0024, lr_0 = 6.6625e-04
Validation auc = 0.681690
Epoch 245
Validation auc = 0.682160
Epoch 246
Validation auc = 0.682160
Epoch 247
Validation auc = 0.682160
Epoch 248
Validation auc = 0.682160
Epoch 249
Loss = 4.8232e-05, PNorm = 51.9502, GNorm = 0.0013, lr_0 = 6.6056e-04
Validation auc = 0.682160
Epoch 250
Validation auc = 0.682629
Epoch 251
Validation auc = 0.682629
Epoch 252
Validation auc = 0.682629
Epoch 253
Validation auc = 0.683099
Epoch 254
Loss = 4.8330e-05, PNorm = 51.9552, GNorm = 0.0020, lr_0 = 6.5491e-04
Validation auc = 0.682629
Epoch 255
Validation auc = 0.682629
Epoch 256
Validation auc = 0.682629
Epoch 257
Validation auc = 0.682629
Epoch 258
Validation auc = 0.682629
Epoch 259
Loss = 4.2947e-05, PNorm = 51.9602, GNorm = 0.0017, lr_0 = 6.4931e-04
Validation auc = 0.682629
Epoch 260
Validation auc = 0.682160
Epoch 261
Validation auc = 0.682160
Epoch 262
Validation auc = 0.682160
Epoch 263
Validation auc = 0.682160
Epoch 264
Loss = 3.8845e-05, PNorm = 51.9652, GNorm = 0.0024, lr_0 = 6.4376e-04
Validation auc = 0.681690
Epoch 265
Validation auc = 0.681690
Epoch 266
Validation auc = 0.681221
Epoch 267
Validation auc = 0.682160
Epoch 268
Validation auc = 0.682160
Epoch 269
Loss = 3.6907e-05, PNorm = 51.9697, GNorm = 0.0011, lr_0 = 6.3826e-04
Validation auc = 0.682160
Epoch 270
Validation auc = 0.681221
Epoch 271
Validation auc = 0.681221
Epoch 272
Validation auc = 0.681221
Epoch 273
Validation auc = 0.681221
Epoch 274
Loss = 2.4538e-05, PNorm = 51.9737, GNorm = 0.0007, lr_0 = 6.3280e-04
Validation auc = 0.681221
Epoch 275
Validation auc = 0.680751
Epoch 276
Validation auc = 0.680751
Epoch 277
Validation auc = 0.680751
Epoch 278
Validation auc = 0.680282
Epoch 279
Loss = 4.3075e-05, PNorm = 51.9778, GNorm = 0.0024, lr_0 = 6.2739e-04
Validation auc = 0.680751
Epoch 280
Validation auc = 0.680751
Epoch 281
Validation auc = 0.680751
Epoch 282
Validation auc = 0.680751
Epoch 283
Validation auc = 0.680751
Epoch 284
Loss = 4.4587e-05, PNorm = 51.9826, GNorm = 0.0030, lr_0 = 6.2203e-04
Validation auc = 0.680751
Epoch 285
Validation auc = 0.680751
Epoch 286
Validation auc = 0.680751
Epoch 287
Validation auc = 0.680751
Epoch 288
Validation auc = 0.681221
Epoch 289
Loss = 3.6518e-05, PNorm = 51.9878, GNorm = 0.0022, lr_0 = 6.1671e-04
Validation auc = 0.681221
Epoch 290
Validation auc = 0.681690
Epoch 291
Validation auc = 0.681690
Epoch 292
Validation auc = 0.682160
Epoch 293
Validation auc = 0.681690
Epoch 294
Loss = 3.1066e-05, PNorm = 51.9931, GNorm = 0.0018, lr_0 = 6.1144e-04
Validation auc = 0.681690
Epoch 295
Validation auc = 0.681690
Epoch 296
Validation auc = 0.681690
Epoch 297
Validation auc = 0.681690
Epoch 298
Validation auc = 0.681690
Epoch 299
Loss = 5.9361e-05, PNorm = 51.9982, GNorm = 0.0007, lr_0 = 6.0621e-04
Validation auc = 0.681690
Model 0 best validation auc = 0.768545 on epoch 25
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test auc = 0.838049
Ensemble test auc = 0.838049
Fold 5
Splitting data with seed 5
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1200, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1300, out_features=1300, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.0, inplace=False)
    (7): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 3,253,901
Moving model to cuda
Epoch 0
Validation auc = 0.644601
Epoch 1
Validation auc = 0.657277
Epoch 2
Validation auc = 0.738967
Epoch 3
Validation auc = 0.744131
Epoch 4
Loss = 6.7001e-01, PNorm = 50.5444, GNorm = 8.7791, lr_0 = 6.5000e-04
Validation auc = 0.754930
Epoch 5
Validation auc = 0.749765
Epoch 6
Validation auc = 0.747887
Epoch 7
Validation auc = 0.740376
Epoch 8
Validation auc = 0.742723
Epoch 9
Loss = 1.5701e-01, PNorm = 50.6794, GNorm = 1.9032, lr_0 = 9.9743e-04
Validation auc = 0.728638
Epoch 10
Validation auc = 0.720657
Epoch 11
Validation auc = 0.692019
Epoch 12
Validation auc = 0.697183
Epoch 13
Validation auc = 0.713615
Epoch 14
Loss = 1.9611e-01, PNorm = 50.8324, GNorm = 4.3886, lr_0 = 9.8890e-04
Validation auc = 0.705164
Epoch 15
Validation auc = 0.702347
Epoch 16
Validation auc = 0.694836
Epoch 17
Validation auc = 0.680751
Epoch 18
Validation auc = 0.688732
Epoch 19
Loss = 1.3109e-01, PNorm = 50.9539, GNorm = 1.8759, lr_0 = 9.8045e-04
Validation auc = 0.692019
Epoch 20
Validation auc = 0.682160
Epoch 21
Validation auc = 0.669014
Epoch 22
Validation auc = 0.693427
Epoch 23
Validation auc = 0.712207
Epoch 24
Loss = 5.9431e-02, PNorm = 51.0429, GNorm = 1.5897, lr_0 = 9.7207e-04
Validation auc = 0.700000
Epoch 25
Validation auc = 0.687324
Epoch 26
Validation auc = 0.674178
Epoch 27
Validation auc = 0.668075
Epoch 28
Validation auc = 0.679812
Epoch 29
Loss = 6.7936e-02, PNorm = 51.1299, GNorm = 3.8807, lr_0 = 9.6376e-04
Validation auc = 0.702347
Epoch 30
Validation auc = 0.715493
Epoch 31
Validation auc = 0.713146
Epoch 32
Validation auc = 0.701878
Epoch 33
Validation auc = 0.694366
Epoch 34
Loss = 2.6871e-02, PNorm = 51.2046, GNorm = 0.8401, lr_0 = 9.5552e-04
Validation auc = 0.682629
Epoch 35
Validation auc = 0.674178
Epoch 36
Validation auc = 0.670892
Epoch 37
Validation auc = 0.677934
Epoch 38
Validation auc = 0.678873
Epoch 39
Loss = 2.4950e-02, PNorm = 51.2657, GNorm = 0.8035, lr_0 = 9.4735e-04
Validation auc = 0.672300
Epoch 40
Validation auc = 0.661502
Epoch 41
Validation auc = 0.658685
Epoch 42
Validation auc = 0.670423
Epoch 43
Validation auc = 0.681690
Epoch 44
Loss = 2.1182e-02, PNorm = 51.3162, GNorm = 1.1015, lr_0 = 9.3925e-04
Validation auc = 0.683099
Epoch 45
Validation auc = 0.684977
Epoch 46
Validation auc = 0.679343
Epoch 47
Validation auc = 0.669953
Epoch 48
Validation auc = 0.653052
Epoch 49
Loss = 1.0536e-02, PNorm = 51.3574, GNorm = 1.4633, lr_0 = 9.3122e-04
Validation auc = 0.651643
Epoch 50
Validation auc = 0.659624
Epoch 51
Validation auc = 0.666667
Epoch 52
Validation auc = 0.661033
Epoch 53
Validation auc = 0.657277
Epoch 54
Loss = 1.1971e-02, PNorm = 51.3926, GNorm = 1.4753, lr_0 = 9.2326e-04
Validation auc = 0.657277
Epoch 55
Validation auc = 0.656338
Epoch 56
Validation auc = 0.638498
Epoch 57
Validation auc = 0.638028
Epoch 58
Validation auc = 0.652582
Epoch 59
Loss = 1.1294e-02, PNorm = 51.4262, GNorm = 0.2722, lr_0 = 9.1537e-04
Validation auc = 0.666197
Epoch 60
Validation auc = 0.685915
Epoch 61
Validation auc = 0.690610
Epoch 62
Validation auc = 0.689202
Epoch 63
Validation auc = 0.691080
Epoch 64
Loss = 1.2003e-02, PNorm = 51.4616, GNorm = 0.1335, lr_0 = 9.0754e-04
Validation auc = 0.692019
Epoch 65
Validation auc = 0.688263
Epoch 66
Validation auc = 0.681690
Epoch 67
Validation auc = 0.679812
Epoch 68
Validation auc = 0.679343
Epoch 69
Loss = 3.6279e-03, PNorm = 51.4873, GNorm = 0.1043, lr_0 = 8.9978e-04
Validation auc = 0.680282
Epoch 70
Validation auc = 0.686385
Epoch 71
Validation auc = 0.688732
Epoch 72
Validation auc = 0.689202
Epoch 73
Validation auc = 0.684507
Epoch 74
Loss = 1.2908e-02, PNorm = 51.5065, GNorm = 0.8304, lr_0 = 8.9209e-04
Validation auc = 0.679812
Epoch 75
Validation auc = 0.685446
Epoch 76
Validation auc = 0.692019
Epoch 77
Validation auc = 0.690610
Epoch 78
Validation auc = 0.697183
Epoch 79
Loss = 4.3920e-02, PNorm = 51.5423, GNorm = 0.8489, lr_0 = 8.8447e-04
Validation auc = 0.699061
Epoch 80
Validation auc = 0.699061
Epoch 81
Validation auc = 0.694366
Epoch 82
Validation auc = 0.685446
Epoch 83
Validation auc = 0.650704
Epoch 84
Loss = 8.9697e-02, PNorm = 51.5965, GNorm = 4.1488, lr_0 = 8.7691e-04
Validation auc = 0.639437
Epoch 85
Validation auc = 0.626761
Epoch 86
Validation auc = 0.621596
Epoch 87
Validation auc = 0.626291
Epoch 88
Validation auc = 0.634742
Epoch 89
Loss = 1.5494e-02, PNorm = 51.6503, GNorm = 0.6683, lr_0 = 8.6941e-04
Validation auc = 0.652582
Epoch 90
Validation auc = 0.658216
Epoch 91
Validation auc = 0.669484
Epoch 92
Validation auc = 0.683568
Epoch 93
Validation auc = 0.696244
Epoch 94
Loss = 1.8608e-02, PNorm = 51.6908, GNorm = 0.9881, lr_0 = 8.6198e-04
Validation auc = 0.694836
Epoch 95
Validation auc = 0.685446
Epoch 96
Validation auc = 0.673709
Epoch 97
Validation auc = 0.671362
Epoch 98
Validation auc = 0.668545
Epoch 99
Loss = 1.0290e-02, PNorm = 51.7212, GNorm = 0.8641, lr_0 = 8.5461e-04
Validation auc = 0.664789
Epoch 100
Validation auc = 0.668075
Epoch 101
Validation auc = 0.669484
Epoch 102
Validation auc = 0.673709
Epoch 103
Validation auc = 0.683099
Epoch 104
Loss = 7.0126e-02, PNorm = 51.7460, GNorm = 3.6536, lr_0 = 8.4730e-04
Validation auc = 0.677465
Epoch 105
Validation auc = 0.665728
Epoch 106
Validation auc = 0.658216
Epoch 107
Validation auc = 0.657277
Epoch 108
Validation auc = 0.651643
Epoch 109
Loss = 4.8496e-02, PNorm = 51.7787, GNorm = 1.5537, lr_0 = 8.4006e-04
Validation auc = 0.641315
Epoch 110
Validation auc = 0.637559
Epoch 111
Validation auc = 0.644601
Epoch 112
Validation auc = 0.652582
Epoch 113
Validation auc = 0.657277
Epoch 114
Loss = 1.0886e-01, PNorm = 51.8297, GNorm = 1.5069, lr_0 = 8.3288e-04
Validation auc = 0.646479
Epoch 115
Validation auc = 0.638028
Epoch 116
Validation auc = 0.642723
Epoch 117
Validation auc = 0.653991
Epoch 118
Validation auc = 0.656808
Epoch 119
Loss = 2.1640e-02, PNorm = 51.8889, GNorm = 0.2250, lr_0 = 8.2576e-04
Validation auc = 0.662911
Epoch 120
Validation auc = 0.669484
Epoch 121
Validation auc = 0.671831
Epoch 122
Validation auc = 0.670892
Epoch 123
Validation auc = 0.673239
Epoch 124
Loss = 2.3901e-03, PNorm = 51.9303, GNorm = 0.0922, lr_0 = 8.1870e-04
Validation auc = 0.676526
Epoch 125
Validation auc = 0.674648
Epoch 126
Validation auc = 0.674178
Epoch 127
Validation auc = 0.672770
Epoch 128
Validation auc = 0.673239
Epoch 129
Loss = 1.5109e-03, PNorm = 51.9548, GNorm = 0.0743, lr_0 = 8.1170e-04
Validation auc = 0.674648
Epoch 130
Validation auc = 0.675587
Epoch 131
Validation auc = 0.675117
Epoch 132
Validation auc = 0.676056
Epoch 133
Validation auc = 0.679812
Epoch 134
Loss = 7.7905e-04, PNorm = 51.9686, GNorm = 0.0286, lr_0 = 8.0476e-04
Validation auc = 0.679812
Epoch 135
Validation auc = 0.682629
Epoch 136
Validation auc = 0.683568
Epoch 137
Validation auc = 0.681690
Epoch 138
Validation auc = 0.683568
Epoch 139
Loss = 1.0351e-03, PNorm = 51.9777, GNorm = 0.1098, lr_0 = 7.9788e-04
Validation auc = 0.684038
Epoch 140
Validation auc = 0.684038
Epoch 141
Validation auc = 0.685915
Epoch 142
Validation auc = 0.684977
Epoch 143
Validation auc = 0.685915
Epoch 144
Loss = 2.8156e-04, PNorm = 51.9844, GNorm = 0.0147, lr_0 = 7.9106e-04
Validation auc = 0.686385
Epoch 145
Validation auc = 0.686854
Epoch 146
Validation auc = 0.686854
Epoch 147
Validation auc = 0.687324
Epoch 148
Validation auc = 0.686854
Epoch 149
Loss = 7.1077e-04, PNorm = 51.9892, GNorm = 0.0546, lr_0 = 7.8430e-04
Validation auc = 0.685915
Epoch 150
Validation auc = 0.685915
Epoch 151
Validation auc = 0.686385
Epoch 152
Validation auc = 0.686854
Epoch 153
Validation auc = 0.687324
Epoch 154
Loss = 2.5852e-04, PNorm = 51.9933, GNorm = 0.0099, lr_0 = 7.7759e-04
Validation auc = 0.686854
Epoch 155
Validation auc = 0.686854
Epoch 156
Validation auc = 0.686854
Epoch 157
Validation auc = 0.686854
Epoch 158
Validation auc = 0.686854
Epoch 159
Loss = 3.1005e-04, PNorm = 51.9973, GNorm = 0.0179, lr_0 = 7.7095e-04
Validation auc = 0.686854
Epoch 160
Validation auc = 0.687793
Epoch 161
Validation auc = 0.687793
Epoch 162
Validation auc = 0.688732
Epoch 163
Validation auc = 0.689202
Epoch 164
Loss = 4.7366e-04, PNorm = 52.0014, GNorm = 0.0165, lr_0 = 7.6436e-04
Validation auc = 0.688732
Epoch 165
Validation auc = 0.687793
Epoch 166
Validation auc = 0.687793
Epoch 167
Validation auc = 0.687793
Epoch 168
Validation auc = 0.688263
Epoch 169
Loss = 2.8926e-04, PNorm = 52.0054, GNorm = 0.0075, lr_0 = 7.5782e-04
Validation auc = 0.687793
Epoch 170
Validation auc = 0.686854
Epoch 171
Validation auc = 0.686385
Epoch 172
Validation auc = 0.685915
Epoch 173
Validation auc = 0.685446
Epoch 174
Loss = 2.6070e-04, PNorm = 52.0097, GNorm = 0.0054, lr_0 = 7.5134e-04
Validation auc = 0.685446
Epoch 175
Validation auc = 0.685446
Epoch 176
Validation auc = 0.684507
Epoch 177
Validation auc = 0.684507
Epoch 178
Validation auc = 0.685446
Epoch 179
Loss = 1.9610e-04, PNorm = 52.0140, GNorm = 0.0106, lr_0 = 7.4492e-04
Validation auc = 0.685915
Epoch 180
Validation auc = 0.685446
Epoch 181
Validation auc = 0.685446
Epoch 182
Validation auc = 0.685915
Epoch 183
Validation auc = 0.685915
Epoch 184
Loss = 2.2746e-04, PNorm = 52.0182, GNorm = 0.0081, lr_0 = 7.3855e-04
Validation auc = 0.685446
Epoch 185
Validation auc = 0.685446
Epoch 186
Validation auc = 0.685915
Epoch 187
Validation auc = 0.685915
Epoch 188
Validation auc = 0.685915
Epoch 189
Loss = 2.3059e-04, PNorm = 52.0222, GNorm = 0.0123, lr_0 = 7.3224e-04
Validation auc = 0.686854
Epoch 190
Validation auc = 0.686854
Epoch 191
Validation auc = 0.686854
Epoch 192
Validation auc = 0.686854
Epoch 193
Validation auc = 0.687324
Epoch 194
Loss = 4.2231e-04, PNorm = 52.0262, GNorm = 0.0371, lr_0 = 7.2598e-04
Validation auc = 0.687324
Epoch 195
Validation auc = 0.687324
Epoch 196
Validation auc = 0.687324
Epoch 197
Validation auc = 0.687324
Epoch 198
Validation auc = 0.687324
Epoch 199
Loss = 2.0321e-04, PNorm = 52.0302, GNorm = 0.0085, lr_0 = 7.1977e-04
Validation auc = 0.687324
Epoch 200
Validation auc = 0.687324
Epoch 201
Validation auc = 0.686854
Epoch 202
Validation auc = 0.686854
Epoch 203
Validation auc = 0.686854
Epoch 204
Loss = 1.5736e-04, PNorm = 52.0345, GNorm = 0.0059, lr_0 = 7.1362e-04
Validation auc = 0.686854
Epoch 205
Validation auc = 0.687324
Epoch 206
Validation auc = 0.687793
Epoch 207
Validation auc = 0.688263
Epoch 208
Validation auc = 0.688263
Epoch 209
Loss = 1.3672e-04, PNorm = 52.0388, GNorm = 0.0062, lr_0 = 7.0752e-04
Validation auc = 0.688263
Epoch 210
Validation auc = 0.688263
Epoch 211
Validation auc = 0.688263
Epoch 212
Validation auc = 0.688263
Epoch 213
Validation auc = 0.688263
Epoch 214
Loss = 1.5985e-04, PNorm = 52.0430, GNorm = 0.0033, lr_0 = 7.0147e-04
Validation auc = 0.688263
Epoch 215
Validation auc = 0.688263
Epoch 216
Validation auc = 0.688732
Epoch 217
Validation auc = 0.688732
Epoch 218
Validation auc = 0.689202
Epoch 219
Loss = 1.5575e-04, PNorm = 52.0471, GNorm = 0.0049, lr_0 = 6.9548e-04
Validation auc = 0.689202
Epoch 220
Validation auc = 0.689202
Epoch 221
Validation auc = 0.689202
Epoch 222
Validation auc = 0.689671
Epoch 223
Validation auc = 0.689202
Epoch 224
Loss = 1.6420e-04, PNorm = 52.0512, GNorm = 0.0071, lr_0 = 6.8953e-04
Validation auc = 0.689202
Epoch 225
Validation auc = 0.688732
Epoch 226
Validation auc = 0.689202
Epoch 227
Validation auc = 0.688732
Epoch 228
Validation auc = 0.688732
Epoch 229
Loss = 8.2218e-05, PNorm = 52.0557, GNorm = 0.0038, lr_0 = 6.8364e-04
Validation auc = 0.689671
Epoch 230
Validation auc = 0.689671
Epoch 231
Validation auc = 0.689202
Epoch 232
Validation auc = 0.689202
Epoch 233
Validation auc = 0.689202
Epoch 234
Loss = 1.8406e-04, PNorm = 52.0601, GNorm = 0.0066, lr_0 = 6.7779e-04
Validation auc = 0.689202
Epoch 235
Validation auc = 0.689671
Epoch 236
Validation auc = 0.689671
Epoch 237
Validation auc = 0.689671
Epoch 238
Validation auc = 0.689202
Epoch 239
Loss = 1.7473e-04, PNorm = 52.0646, GNorm = 0.0069, lr_0 = 6.7200e-04
Validation auc = 0.689671
Epoch 240
Validation auc = 0.690141
Epoch 241
Validation auc = 0.689671
Epoch 242
Validation auc = 0.689671
Epoch 243
Validation auc = 0.689671
Epoch 244
Loss = 1.8523e-04, PNorm = 52.0690, GNorm = 0.0288, lr_0 = 6.6625e-04
Validation auc = 0.689671
Epoch 245
Validation auc = 0.689671
Epoch 246
Validation auc = 0.689671
Epoch 247
Validation auc = 0.690141
Epoch 248
Validation auc = 0.690141
Epoch 249
Loss = 1.0870e-04, PNorm = 52.0732, GNorm = 0.0067, lr_0 = 6.6056e-04
Validation auc = 0.690141
Epoch 250
Validation auc = 0.690141
Epoch 251
Validation auc = 0.690610
Epoch 252
Validation auc = 0.690141
Epoch 253
Validation auc = 0.692019
Epoch 254
Loss = 1.4922e-04, PNorm = 52.0775, GNorm = 0.0022, lr_0 = 6.5491e-04
Validation auc = 0.691080
Epoch 255
Validation auc = 0.691549
Epoch 256
Validation auc = 0.691549
Epoch 257
Validation auc = 0.691549
Epoch 258
Validation auc = 0.691549
Epoch 259
Loss = 9.7960e-05, PNorm = 52.0819, GNorm = 0.0036, lr_0 = 6.4931e-04
Validation auc = 0.691549
Epoch 260
Validation auc = 0.691549
Epoch 261
Validation auc = 0.691549
Epoch 262
Validation auc = 0.691549
Epoch 263
Validation auc = 0.691080
Epoch 264
Loss = 1.5699e-04, PNorm = 52.0867, GNorm = 0.0050, lr_0 = 6.4376e-04
Validation auc = 0.691080
Epoch 265
Validation auc = 0.691080
Epoch 266
Validation auc = 0.691080
Epoch 267
Validation auc = 0.691080
Epoch 268
Validation auc = 0.691080
Epoch 269
Loss = 9.9983e-05, PNorm = 52.0917, GNorm = 0.0052, lr_0 = 6.3826e-04
Validation auc = 0.691080
Epoch 270
Validation auc = 0.691080
Epoch 271
Validation auc = 0.690610
Epoch 272
Validation auc = 0.690610
Epoch 273
Validation auc = 0.691080
Epoch 274
Loss = 1.0516e-04, PNorm = 52.0964, GNorm = 0.0031, lr_0 = 6.3280e-04
Validation auc = 0.691080
Epoch 275
Validation auc = 0.691080
Epoch 276
Validation auc = 0.690610
Epoch 277
Validation auc = 0.690610
Epoch 278
Validation auc = 0.690610
Epoch 279
Loss = 6.7492e-05, PNorm = 52.1011, GNorm = 0.0033, lr_0 = 6.2739e-04
Validation auc = 0.691080
Epoch 280
Validation auc = 0.691080
Epoch 281
Validation auc = 0.691549
Epoch 282
Validation auc = 0.691549
Epoch 283
Validation auc = 0.691549
Epoch 284
Loss = 6.7697e-05, PNorm = 52.1054, GNorm = 0.0033, lr_0 = 6.2203e-04
Validation auc = 0.692019
Epoch 285
Validation auc = 0.692488
Epoch 286
Validation auc = 0.692019
Epoch 287
Validation auc = 0.692019
Epoch 288
Validation auc = 0.692019
Epoch 289
Loss = 6.9637e-05, PNorm = 52.1100, GNorm = 0.0033, lr_0 = 6.1671e-04
Validation auc = 0.691549
Epoch 290
Validation auc = 0.691549
Epoch 291
Validation auc = 0.692019
Epoch 292
Validation auc = 0.690141
Epoch 293
Validation auc = 0.690141
Epoch 294
Loss = 6.3131e-05, PNorm = 52.1149, GNorm = 0.0026, lr_0 = 6.1144e-04
Validation auc = 0.689671
Epoch 295
Validation auc = 0.690141
Epoch 296
Validation auc = 0.689671
Epoch 297
Validation auc = 0.689671
Epoch 298
Validation auc = 0.689202
Epoch 299
Loss = 6.5657e-05, PNorm = 52.1190, GNorm = 0.0017, lr_0 = 6.0621e-04
Validation auc = 0.689671
Model 0 best validation auc = 0.754930 on epoch 4
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test auc = 0.925346
Ensemble test auc = 0.925346
Fold 6
Splitting data with seed 6
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1200, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1300, out_features=1300, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.0, inplace=False)
    (7): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 3,253,901
Moving model to cuda
Epoch 0
Validation auc = 0.649296
Epoch 1
Validation auc = 0.706573
Epoch 2
Validation auc = 0.748826
Epoch 3
Validation auc = 0.776995
Epoch 4
Loss = 5.1786e-01, PNorm = 50.5457, GNorm = 6.2528, lr_0 = 6.5000e-04
Validation auc = 0.809390
Epoch 5
Validation auc = 0.760094
Epoch 6
Validation auc = 0.754460
Epoch 7
Validation auc = 0.757277
Epoch 8
Validation auc = 0.736150
Epoch 9
Loss = 2.4610e-01, PNorm = 50.6859, GNorm = 1.9820, lr_0 = 9.9743e-04
Validation auc = 0.747887
Epoch 10
Validation auc = 0.736150
Epoch 11
Validation auc = 0.724413
Epoch 12
Validation auc = 0.733333
Epoch 13
Validation auc = 0.725822
Epoch 14
Loss = 1.9449e-01, PNorm = 50.8385, GNorm = 3.7432, lr_0 = 9.8890e-04
Validation auc = 0.745540
Epoch 15
Validation auc = 0.744131
Epoch 16
Validation auc = 0.737559
Epoch 17
Validation auc = 0.728169
Epoch 18
Validation auc = 0.711737
Epoch 19
Loss = 1.3252e-01, PNorm = 50.9500, GNorm = 3.1738, lr_0 = 9.8045e-04
Validation auc = 0.712676
Epoch 20
Validation auc = 0.716432
Epoch 21
Validation auc = 0.733333
Epoch 22
Validation auc = 0.748357
Epoch 23
Validation auc = 0.740845
Epoch 24
Loss = 4.4580e-02, PNorm = 51.0323, GNorm = 1.1996, lr_0 = 9.7207e-04
Validation auc = 0.742723
Epoch 25
Validation auc = 0.726291
Epoch 26
Validation auc = 0.719249
Epoch 27
Validation auc = 0.701878
Epoch 28
Validation auc = 0.701408
Epoch 29
Loss = 5.6027e-02, PNorm = 51.0910, GNorm = 1.3012, lr_0 = 9.6376e-04
Validation auc = 0.703286
Epoch 30
Validation auc = 0.711268
Epoch 31
Validation auc = 0.715493
Epoch 32
Validation auc = 0.722535
Epoch 33
Validation auc = 0.714554
Epoch 34
Loss = 5.0357e-02, PNorm = 51.1370, GNorm = 2.0906, lr_0 = 9.5552e-04
Validation auc = 0.715493
Epoch 35
Validation auc = 0.718310
Epoch 36
Validation auc = 0.719718
Epoch 37
Validation auc = 0.708920
Epoch 38
Validation auc = 0.701408
Epoch 39
Loss = 1.8995e-01, PNorm = 51.1863, GNorm = 4.8272, lr_0 = 9.4735e-04
Validation auc = 0.693427
Epoch 40
Validation auc = 0.684977
Epoch 41
Validation auc = 0.683099
Epoch 42
Validation auc = 0.694366
Epoch 43
Validation auc = 0.708920
Epoch 44
Loss = 1.9421e-02, PNorm = 51.2411, GNorm = 0.4640, lr_0 = 9.3925e-04
Validation auc = 0.725822
Epoch 45
Validation auc = 0.721127
Epoch 46
Validation auc = 0.715023
Epoch 47
Validation auc = 0.709390
Epoch 48
Validation auc = 0.708920
Epoch 49
Loss = 3.4457e-02, PNorm = 51.2877, GNorm = 0.5970, lr_0 = 9.3122e-04
Validation auc = 0.711737
Epoch 50
Validation auc = 0.716432
Epoch 51
Validation auc = 0.715493
Epoch 52
Validation auc = 0.711737
Epoch 53
Validation auc = 0.703286
Epoch 54
Loss = 5.0718e-03, PNorm = 51.3221, GNorm = 0.1934, lr_0 = 9.2326e-04
Validation auc = 0.696244
Epoch 55
Validation auc = 0.695775
Epoch 56
Validation auc = 0.696244
Epoch 57
Validation auc = 0.695775
Epoch 58
Validation auc = 0.705634
Epoch 59
Loss = 8.6057e-03, PNorm = 51.3479, GNorm = 0.5191, lr_0 = 9.1537e-04
Validation auc = 0.716901
Epoch 60
Validation auc = 0.718779
Epoch 61
Validation auc = 0.725822
Epoch 62
Validation auc = 0.727700
Epoch 63
Validation auc = 0.724413
Epoch 64
Loss = 1.7132e-02, PNorm = 51.3741, GNorm = 0.5491, lr_0 = 9.0754e-04
Validation auc = 0.717840
Epoch 65
Validation auc = 0.708451
Epoch 66
Validation auc = 0.691549
Epoch 67
Validation auc = 0.686385
Epoch 68
Validation auc = 0.686854
Epoch 69
Loss = 1.3491e-02, PNorm = 51.4026, GNorm = 1.2430, lr_0 = 8.9978e-04
Validation auc = 0.682160
Epoch 70
Validation auc = 0.669484
Epoch 71
Validation auc = 0.656808
Epoch 72
Validation auc = 0.651174
Epoch 73
Validation auc = 0.655399
Epoch 74
Loss = 2.9477e-03, PNorm = 51.4248, GNorm = 0.1666, lr_0 = 8.9209e-04
Validation auc = 0.659155
Epoch 75
Validation auc = 0.665728
Epoch 76
Validation auc = 0.674178
Epoch 77
Validation auc = 0.675117
Epoch 78
Validation auc = 0.680282
Epoch 79
Loss = 1.1973e-03, PNorm = 51.4450, GNorm = 0.0571, lr_0 = 8.8447e-04
Validation auc = 0.684507
Epoch 80
Validation auc = 0.688732
Epoch 81
Validation auc = 0.687793
Epoch 82
Validation auc = 0.682629
Epoch 83
Validation auc = 0.692019
Epoch 84
Loss = 9.1598e-03, PNorm = 51.4786, GNorm = 0.1020, lr_0 = 8.7691e-04
Validation auc = 0.704225
Epoch 85
Validation auc = 0.706573
Epoch 86
Validation auc = 0.717840
Epoch 87
Validation auc = 0.709859
Epoch 88
Validation auc = 0.699061
Epoch 89
Loss = 2.5024e-02, PNorm = 51.5157, GNorm = 0.8863, lr_0 = 8.6941e-04
Validation auc = 0.696244
Epoch 90
Validation auc = 0.700000
Epoch 91
Validation auc = 0.706103
Epoch 92
Validation auc = 0.704225
Epoch 93
Validation auc = 0.706573
Epoch 94
Loss = 2.3150e-03, PNorm = 51.5491, GNorm = 0.0892, lr_0 = 8.6198e-04
Validation auc = 0.707512
Epoch 95
Validation auc = 0.705164
Epoch 96
Validation auc = 0.694836
Epoch 97
Validation auc = 0.689671
Epoch 98
Validation auc = 0.685446
Epoch 99
Loss = 2.6121e-03, PNorm = 51.5777, GNorm = 0.2091, lr_0 = 8.5461e-04
Validation auc = 0.681221
Epoch 100
Validation auc = 0.677934
Epoch 101
Validation auc = 0.679343
Epoch 102
Validation auc = 0.678873
Epoch 103
Validation auc = 0.678404
Epoch 104
Loss = 7.0131e-03, PNorm = 51.6084, GNorm = 0.5895, lr_0 = 8.4730e-04
Validation auc = 0.677465
Epoch 105
Validation auc = 0.674178
Epoch 106
Validation auc = 0.670892
Epoch 107
Validation auc = 0.671362
Epoch 108
Validation auc = 0.680751
Epoch 109
Loss = 1.4823e-01, PNorm = 51.6477, GNorm = 2.2242, lr_0 = 8.4006e-04
Validation auc = 0.699531
Epoch 110
Validation auc = 0.689202
Epoch 111
Validation auc = 0.677934
Epoch 112
Validation auc = 0.659624
Epoch 113
Validation auc = 0.700000
Epoch 114
Loss = 7.3204e-02, PNorm = 51.7260, GNorm = 3.0900, lr_0 = 8.3288e-04
Validation auc = 0.720657
Epoch 115
Validation auc = 0.732394
Epoch 116
Validation auc = 0.707042
Epoch 117
Validation auc = 0.693897
Epoch 118
Validation auc = 0.687324
Epoch 119
Loss = 4.3395e-02, PNorm = 51.8533, GNorm = 1.9739, lr_0 = 8.2576e-04
Validation auc = 0.690141
Epoch 120
Validation auc = 0.685915
Epoch 121
Validation auc = 0.680282
Epoch 122
Validation auc = 0.681690
Epoch 123
Validation auc = 0.679343
Epoch 124
Loss = 1.4353e-02, PNorm = 51.9528, GNorm = 0.7704, lr_0 = 8.1870e-04
Validation auc = 0.673709
Epoch 125
Validation auc = 0.669484
Epoch 126
Validation auc = 0.662441
Epoch 127
Validation auc = 0.659155
Epoch 128
Validation auc = 0.661502
Epoch 129
Loss = 5.0319e-02, PNorm = 52.0183, GNorm = 1.2478, lr_0 = 8.1170e-04
Validation auc = 0.672770
Epoch 130
Validation auc = 0.688263
Epoch 131
Validation auc = 0.685446
Epoch 132
Validation auc = 0.677465
Epoch 133
Validation auc = 0.669014
Epoch 134
Loss = 3.3253e-02, PNorm = 52.0757, GNorm = 2.4009, lr_0 = 8.0476e-04
Validation auc = 0.651174
Epoch 135
Validation auc = 0.651643
Epoch 136
Validation auc = 0.675587
Epoch 137
Validation auc = 0.680751
Epoch 138
Validation auc = 0.686854
Epoch 139
Loss = 2.1444e-02, PNorm = 52.1532, GNorm = 0.2705, lr_0 = 7.9788e-04
Validation auc = 0.687559
Epoch 140
Validation auc = 0.694366
Epoch 141
Validation auc = 0.672770
Epoch 142
Validation auc = 0.667136
Epoch 143
Validation auc = 0.686385
Epoch 144
Loss = 5.6573e-02, PNorm = 52.2443, GNorm = 2.6808, lr_0 = 7.9106e-04
Validation auc = 0.691549
Epoch 145
Validation auc = 0.686385
Epoch 146
Validation auc = 0.681690
Epoch 147
Validation auc = 0.680282
Epoch 148
Validation auc = 0.665258
Epoch 149
Loss = 7.2127e-03, PNorm = 52.3366, GNorm = 0.0971, lr_0 = 7.8430e-04
Validation auc = 0.651643
Epoch 150
Validation auc = 0.650704
Epoch 151
Validation auc = 0.646009
Epoch 152
Validation auc = 0.648357
Epoch 153
Validation auc = 0.657277
Epoch 154
Loss = 6.4951e-03, PNorm = 52.4034, GNorm = 0.4995, lr_0 = 7.7759e-04
Validation auc = 0.670892
Epoch 155
Validation auc = 0.683568
Epoch 156
Validation auc = 0.692958
Epoch 157
Validation auc = 0.696244
Epoch 158
Validation auc = 0.699531
Epoch 159
Loss = 4.4229e-03, PNorm = 52.4466, GNorm = 0.1293, lr_0 = 7.7095e-04
Validation auc = 0.702817
Epoch 160
Validation auc = 0.706103
Epoch 161
Validation auc = 0.707981
Epoch 162
Validation auc = 0.706103
Epoch 163
Validation auc = 0.704695
Epoch 164
Loss = 5.7103e-03, PNorm = 52.4756, GNorm = 0.2647, lr_0 = 7.6436e-04
Validation auc = 0.706103
Epoch 165
Validation auc = 0.710329
Epoch 166
Validation auc = 0.713615
Epoch 167
Validation auc = 0.717371
Epoch 168
Validation auc = 0.717371
Epoch 169
Loss = 6.2600e-03, PNorm = 52.4947, GNorm = 0.8606, lr_0 = 7.5782e-04
Validation auc = 0.714554
Epoch 170
Validation auc = 0.715023
Epoch 171
Validation auc = 0.714085
Epoch 172
Validation auc = 0.711268
Epoch 173
Validation auc = 0.708920
Epoch 174
Loss = 1.7034e-03, PNorm = 52.5084, GNorm = 0.1243, lr_0 = 7.5134e-04
Validation auc = 0.707981
Epoch 175
Validation auc = 0.705164
Epoch 176
Validation auc = 0.704695
Epoch 177
Validation auc = 0.702347
Epoch 178
Validation auc = 0.702347
Epoch 179
Loss = 1.0064e-03, PNorm = 52.5178, GNorm = 0.0426, lr_0 = 7.4492e-04
Validation auc = 0.701878
Epoch 180
Validation auc = 0.702817
Epoch 181
Validation auc = 0.701878
Epoch 182
Validation auc = 0.700469
Epoch 183
Validation auc = 0.699061
Epoch 184
Loss = 7.3054e-04, PNorm = 52.5246, GNorm = 0.0118, lr_0 = 7.3855e-04
Validation auc = 0.699061
Epoch 185
Validation auc = 0.699531
Epoch 186
Validation auc = 0.700000
Epoch 187
Validation auc = 0.700000
Epoch 188
Validation auc = 0.700000
Epoch 189
Loss = 2.9991e-04, PNorm = 52.5286, GNorm = 0.0074, lr_0 = 7.3224e-04
Validation auc = 0.700000
Epoch 190
Validation auc = 0.700469
Epoch 191
Validation auc = 0.701408
Epoch 192
Validation auc = 0.700939
Epoch 193
Validation auc = 0.700939
Epoch 194
Loss = 2.6062e-04, PNorm = 52.5314, GNorm = 0.0094, lr_0 = 7.2598e-04
Validation auc = 0.700939
Epoch 195
Validation auc = 0.702347
Epoch 196
Validation auc = 0.704225
Epoch 197
Validation auc = 0.705634
Epoch 198
Validation auc = 0.705164
Epoch 199
Loss = 3.2706e-04, PNorm = 52.5341, GNorm = 0.0120, lr_0 = 7.1977e-04
Validation auc = 0.705634
Epoch 200
Validation auc = 0.706573
Epoch 201
Validation auc = 0.706573
Epoch 202
Validation auc = 0.706573
Epoch 203
Validation auc = 0.707042
Epoch 204
Loss = 4.3002e-04, PNorm = 52.5365, GNorm = 0.0146, lr_0 = 7.1362e-04
Validation auc = 0.707042
Epoch 205
Validation auc = 0.706573
Epoch 206
Validation auc = 0.706573
Epoch 207
Validation auc = 0.706573
Epoch 208
Validation auc = 0.707512
Epoch 209
Loss = 1.8253e-04, PNorm = 52.5387, GNorm = 0.0065, lr_0 = 7.0752e-04
Validation auc = 0.707512
Epoch 210
Validation auc = 0.707512
Epoch 211
Validation auc = 0.707512
Epoch 212
Validation auc = 0.707981
Epoch 213
Validation auc = 0.708451
Epoch 214
Loss = 1.6478e-04, PNorm = 52.5407, GNorm = 0.0029, lr_0 = 7.0147e-04
Validation auc = 0.708451
Epoch 215
Validation auc = 0.707981
Epoch 216
Validation auc = 0.708451
Epoch 217
Validation auc = 0.708451
Epoch 218
Validation auc = 0.707981
Epoch 219
Loss = 1.7224e-04, PNorm = 52.5426, GNorm = 0.0033, lr_0 = 6.9548e-04
Validation auc = 0.707512
Epoch 220
Validation auc = 0.707512
Epoch 221
Validation auc = 0.707512
Epoch 222
Validation auc = 0.707042
Epoch 223
Validation auc = 0.707042
Epoch 224
Loss = 1.9785e-04, PNorm = 52.5444, GNorm = 0.0049, lr_0 = 6.8953e-04
Validation auc = 0.707512
Epoch 225
Validation auc = 0.708451
Epoch 226
Validation auc = 0.708451
Epoch 227
Validation auc = 0.708451
Epoch 228
Validation auc = 0.708451
Epoch 229
Loss = 2.1145e-04, PNorm = 52.5463, GNorm = 0.0087, lr_0 = 6.8364e-04
Validation auc = 0.708451
Epoch 230
Validation auc = 0.708920
Epoch 231
Validation auc = 0.708451
Epoch 232
Validation auc = 0.708451
Epoch 233
Validation auc = 0.708451
Epoch 234
Loss = 2.6093e-04, PNorm = 52.5480, GNorm = 0.0131, lr_0 = 6.7779e-04
Validation auc = 0.708451
Epoch 235
Validation auc = 0.708451
Epoch 236
Validation auc = 0.708451
Epoch 237
Validation auc = 0.707981
Epoch 238
Validation auc = 0.707981
Epoch 239
Loss = 1.6877e-04, PNorm = 52.5499, GNorm = 0.0049, lr_0 = 6.7200e-04
Validation auc = 0.707981
Epoch 240
Validation auc = 0.707981
Epoch 241
Validation auc = 0.707981
Epoch 242
Validation auc = 0.707512
Epoch 243
Validation auc = 0.707512
Epoch 244
Loss = 2.3589e-04, PNorm = 52.5518, GNorm = 0.0148, lr_0 = 6.6625e-04
Validation auc = 0.707512
Epoch 245
Validation auc = 0.707512
Epoch 246
Validation auc = 0.707512
Epoch 247
Validation auc = 0.707512
Epoch 248
Validation auc = 0.707512
Epoch 249
Loss = 1.1734e-04, PNorm = 52.5536, GNorm = 0.0042, lr_0 = 6.6056e-04
Validation auc = 0.707512
Epoch 250
Validation auc = 0.707512
Epoch 251
Validation auc = 0.707512
Epoch 252
Validation auc = 0.707042
Epoch 253
Validation auc = 0.707042
Epoch 254
Loss = 1.5661e-04, PNorm = 52.5554, GNorm = 0.0065, lr_0 = 6.5491e-04
Validation auc = 0.707042
Epoch 255
Validation auc = 0.707512
Epoch 256
Validation auc = 0.707512
Epoch 257
Validation auc = 0.707512
Epoch 258
Validation auc = 0.707512
Epoch 259
Loss = 1.0709e-04, PNorm = 52.5573, GNorm = 0.0048, lr_0 = 6.4931e-04
Validation auc = 0.707512
Epoch 260
Validation auc = 0.707512
Epoch 261
Validation auc = 0.707512
Epoch 262
Validation auc = 0.707042
Epoch 263
Validation auc = 0.706573
Epoch 264
Loss = 1.6640e-04, PNorm = 52.5593, GNorm = 0.0051, lr_0 = 6.4376e-04
Validation auc = 0.706573
Epoch 265
Validation auc = 0.706573
Epoch 266
Validation auc = 0.706573
Epoch 267
Validation auc = 0.707042
Epoch 268
Validation auc = 0.707042
Epoch 269
Loss = 1.0607e-04, PNorm = 52.5614, GNorm = 0.0044, lr_0 = 6.3826e-04
Validation auc = 0.707042
Epoch 270
Validation auc = 0.707512
Epoch 271
Validation auc = 0.707512
Epoch 272
Validation auc = 0.707512
Epoch 273
Validation auc = 0.707512
Epoch 274
Loss = 9.1947e-05, PNorm = 52.5635, GNorm = 0.0043, lr_0 = 6.3280e-04
Validation auc = 0.707512
Epoch 275
Validation auc = 0.707512
Epoch 276
Validation auc = 0.707512
Epoch 277
Validation auc = 0.707512
Epoch 278
Validation auc = 0.707512
Epoch 279
Loss = 1.0885e-04, PNorm = 52.5654, GNorm = 0.0045, lr_0 = 6.2739e-04
Validation auc = 0.706573
Epoch 280
Validation auc = 0.706573
Epoch 281
Validation auc = 0.707512
Epoch 282
Validation auc = 0.707042
Epoch 283
Validation auc = 0.706573
Epoch 284
Loss = 1.1908e-04, PNorm = 52.5673, GNorm = 0.0045, lr_0 = 6.2203e-04
Validation auc = 0.707042
Epoch 285
Validation auc = 0.706573
Epoch 286
Validation auc = 0.706103
Epoch 287
Validation auc = 0.706103
Epoch 288
Validation auc = 0.706103
Epoch 289
Loss = 1.3122e-04, PNorm = 52.5696, GNorm = 0.0048, lr_0 = 6.1671e-04
Validation auc = 0.706103
Epoch 290
Validation auc = 0.706103
Epoch 291
Validation auc = 0.706103
Epoch 292
Validation auc = 0.706103
Epoch 293
Validation auc = 0.707042
Epoch 294
Loss = 1.5965e-04, PNorm = 52.5721, GNorm = 0.0026, lr_0 = 6.1144e-04
Validation auc = 0.707981
Epoch 295
Validation auc = 0.707981
Epoch 296
Validation auc = 0.707981
Epoch 297
Validation auc = 0.707981
Epoch 298
Validation auc = 0.707981
Epoch 299
Loss = 9.9576e-05, PNorm = 52.5752, GNorm = 0.0028, lr_0 = 6.0621e-04
Validation auc = 0.707981
Model 0 best validation auc = 0.809390 on epoch 4
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test auc = 0.877182
Ensemble test auc = 0.877182
Fold 7
Splitting data with seed 7
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1200, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1300, out_features=1300, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.0, inplace=False)
    (7): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 3,253,901
Moving model to cuda
Epoch 0
Validation auc = 0.637559
Epoch 1
Validation auc = 0.726291
Epoch 2
Validation auc = 0.735211
Epoch 3
Validation auc = 0.779812
Epoch 4
Loss = 1.0687e+00, PNorm = 50.5448, GNorm = 15.2984, lr_0 = 6.5000e-04
Validation auc = 0.769953
Epoch 5
Validation auc = 0.722066
Epoch 6
Validation auc = 0.713146
Epoch 7
Validation auc = 0.715962
Epoch 8
Validation auc = 0.723005
Epoch 9
Loss = 3.0682e-01, PNorm = 50.6849, GNorm = 4.0763, lr_0 = 9.9743e-04
Validation auc = 0.710329
Epoch 10
Validation auc = 0.718779
Epoch 11
Validation auc = 0.717371
Epoch 12
Validation auc = 0.709859
Epoch 13
Validation auc = 0.718310
Epoch 14
Loss = 1.5498e-01, PNorm = 50.8363, GNorm = 2.3544, lr_0 = 9.8890e-04
Validation auc = 0.730516
Epoch 15
Validation auc = 0.727700
Epoch 16
Validation auc = 0.705164
Epoch 17
Validation auc = 0.694366
Epoch 18
Validation auc = 0.691080
Epoch 19
Loss = 1.3792e-01, PNorm = 50.9471, GNorm = 1.7225, lr_0 = 9.8045e-04
Validation auc = 0.704695
Epoch 20
Validation auc = 0.726761
Epoch 21
Validation auc = 0.732864
Epoch 22
Validation auc = 0.730516
Epoch 23
Validation auc = 0.737559
Epoch 24
Loss = 3.2479e-02, PNorm = 51.0259, GNorm = 0.7545, lr_0 = 9.7207e-04
Validation auc = 0.737559
Epoch 25
Validation auc = 0.745540
Epoch 26
Validation auc = 0.739437
Epoch 27
Validation auc = 0.725822
Epoch 28
Validation auc = 0.707042
Epoch 29
Loss = 6.2126e-02, PNorm = 51.0821, GNorm = 2.3044, lr_0 = 9.6376e-04
Validation auc = 0.699061
Epoch 30
Validation auc = 0.704225
Epoch 31
Validation auc = 0.708920
Epoch 32
Validation auc = 0.710798
Epoch 33
Validation auc = 0.714554
Epoch 34
Loss = 4.0040e-02, PNorm = 51.1299, GNorm = 0.4038, lr_0 = 9.5552e-04
Validation auc = 0.716432
Epoch 35
Validation auc = 0.717840
Epoch 36
Validation auc = 0.712207
Epoch 37
Validation auc = 0.719249
Epoch 38
Validation auc = 0.717840
Epoch 39
Loss = 1.5911e-02, PNorm = 51.1724, GNorm = 0.8089, lr_0 = 9.4735e-04
Validation auc = 0.719249
Epoch 40
Validation auc = 0.717371
Epoch 41
Validation auc = 0.713146
Epoch 42
Validation auc = 0.705634
Epoch 43
Validation auc = 0.705634
Epoch 44
Loss = 3.7317e-02, PNorm = 51.2099, GNorm = 1.4469, lr_0 = 9.3925e-04
Validation auc = 0.708451
Epoch 45
Validation auc = 0.702817
Epoch 46
Validation auc = 0.686854
Epoch 47
Validation auc = 0.678404
Epoch 48
Validation auc = 0.706573
Epoch 49
Loss = 3.2971e-02, PNorm = 51.2441, GNorm = 1.0548, lr_0 = 9.3122e-04
Validation auc = 0.725352
Epoch 50
Validation auc = 0.729577
Epoch 51
Validation auc = 0.720188
Epoch 52
Validation auc = 0.712676
Epoch 53
Validation auc = 0.704695
Epoch 54
Loss = 6.3042e-02, PNorm = 51.2828, GNorm = 1.7915, lr_0 = 9.2326e-04
Validation auc = 0.699531
Epoch 55
Validation auc = 0.688263
Epoch 56
Validation auc = 0.684977
Epoch 57
Validation auc = 0.693427
Epoch 58
Validation auc = 0.702347
Epoch 59
Loss = 1.7972e-02, PNorm = 51.3192, GNorm = 0.2282, lr_0 = 9.1537e-04
Validation auc = 0.715962
Epoch 60
Validation auc = 0.717371
Epoch 61
Validation auc = 0.716432
Epoch 62
Validation auc = 0.705164
Epoch 63
Validation auc = 0.694836
Epoch 64
Loss = 3.8904e-03, PNorm = 51.3518, GNorm = 0.2630, lr_0 = 9.0754e-04
Validation auc = 0.682629
Epoch 65
Validation auc = 0.683568
Epoch 66
Validation auc = 0.682629
Epoch 67
Validation auc = 0.676526
Epoch 68
Validation auc = 0.678404
Epoch 69
Loss = 8.7373e-03, PNorm = 51.3788, GNorm = 0.3566, lr_0 = 8.9978e-04
Validation auc = 0.692488
Epoch 70
Validation auc = 0.700000
Epoch 71
Validation auc = 0.698592
Epoch 72
Validation auc = 0.691549
Epoch 73
Validation auc = 0.686385
Epoch 74
Loss = 1.3981e-02, PNorm = 51.4057, GNorm = 0.1060, lr_0 = 8.9209e-04
Validation auc = 0.669953
Epoch 75
Validation auc = 0.670423
Epoch 76
Validation auc = 0.686385
Epoch 77
Validation auc = 0.682629
Epoch 78
Validation auc = 0.683099
Epoch 79
Loss = 5.4405e-02, PNorm = 51.4326, GNorm = 2.4685, lr_0 = 8.8447e-04
Validation auc = 0.681221
Epoch 80
Validation auc = 0.678873
Epoch 81
Validation auc = 0.687324
Epoch 82
Validation auc = 0.687324
Epoch 83
Validation auc = 0.692019
Epoch 84
Loss = 2.6733e-02, PNorm = 51.4598, GNorm = 1.3254, lr_0 = 8.7691e-04
Validation auc = 0.690141
Epoch 85
Validation auc = 0.680751
Epoch 86
Validation auc = 0.674648
Epoch 87
Validation auc = 0.671362
Epoch 88
Validation auc = 0.670892
Epoch 89
Loss = 5.5704e-02, PNorm = 51.4886, GNorm = 0.1857, lr_0 = 8.6941e-04
Validation auc = 0.685446
Epoch 90
Validation auc = 0.700469
Epoch 91
Validation auc = 0.696244
Epoch 92
Validation auc = 0.690141
Epoch 93
Validation auc = 0.688732
Epoch 94
Loss = 4.3749e-02, PNorm = 51.5128, GNorm = 1.9218, lr_0 = 8.6198e-04
Validation auc = 0.687324
Epoch 95
Validation auc = 0.692019
Epoch 96
Validation auc = 0.697653
Epoch 97
Validation auc = 0.696714
Epoch 98
Validation auc = 0.689202
Epoch 99
Loss = 7.7312e-03, PNorm = 51.5382, GNorm = 0.3742, lr_0 = 8.5461e-04
Validation auc = 0.682629
Epoch 100
Validation auc = 0.680751
Epoch 101
Validation auc = 0.682629
Epoch 102
Validation auc = 0.691080
Epoch 103
Validation auc = 0.700939
Epoch 104
Loss = 1.8693e-03, PNorm = 51.5644, GNorm = 0.0388, lr_0 = 8.4730e-04
Validation auc = 0.705634
Epoch 105
Validation auc = 0.708920
Epoch 106
Validation auc = 0.709859
Epoch 107
Validation auc = 0.711268
Epoch 108
Validation auc = 0.707042
Epoch 109
Loss = 1.4964e-03, PNorm = 51.5849, GNorm = 0.1008, lr_0 = 8.4006e-04
Validation auc = 0.706103
Epoch 110
Validation auc = 0.704225
Epoch 111
Validation auc = 0.701408
Epoch 112
Validation auc = 0.695305
Epoch 113
Validation auc = 0.692019
Epoch 114
Loss = 1.7110e-03, PNorm = 51.6002, GNorm = 0.0676, lr_0 = 8.3288e-04
Validation auc = 0.687793
Epoch 115
Validation auc = 0.687793
Epoch 116
Validation auc = 0.688732
Epoch 117
Validation auc = 0.688732
Epoch 118
Validation auc = 0.687793
Epoch 119
Loss = 8.0858e-04, PNorm = 51.6142, GNorm = 0.0194, lr_0 = 8.2576e-04
Validation auc = 0.686854
Epoch 120
Validation auc = 0.687793
Epoch 121
Validation auc = 0.686854
Epoch 122
Validation auc = 0.687793
Epoch 123
Validation auc = 0.687793
Epoch 124
Loss = 1.2265e-03, PNorm = 51.6250, GNorm = 0.0670, lr_0 = 8.1870e-04
Validation auc = 0.687793
Epoch 125
Validation auc = 0.684977
Epoch 126
Validation auc = 0.685446
Epoch 127
Validation auc = 0.686385
Epoch 128
Validation auc = 0.687793
Epoch 129
Loss = 5.0381e-04, PNorm = 51.6340, GNorm = 0.0204, lr_0 = 8.1170e-04
Validation auc = 0.686854
Epoch 130
Validation auc = 0.686854
Epoch 131
Validation auc = 0.687324
Epoch 132
Validation auc = 0.685915
Epoch 133
Validation auc = 0.684977
Epoch 134
Loss = 5.8756e-04, PNorm = 51.6425, GNorm = 0.0132, lr_0 = 8.0476e-04
Validation auc = 0.685446
Epoch 135
Validation auc = 0.686854
Epoch 136
Validation auc = 0.687324
Epoch 137
Validation auc = 0.688263
Epoch 138
Validation auc = 0.689671
Epoch 139
Loss = 3.1107e-04, PNorm = 51.6509, GNorm = 0.0155, lr_0 = 7.9788e-04
Validation auc = 0.690141
Epoch 140
Validation auc = 0.690610
Epoch 141
Validation auc = 0.690610
Epoch 142
Validation auc = 0.690141
Epoch 143
Validation auc = 0.689671
Epoch 144
Loss = 9.8285e-04, PNorm = 51.6589, GNorm = 0.0091, lr_0 = 7.9106e-04
Validation auc = 0.687793
Epoch 145
Validation auc = 0.688263
Epoch 146
Validation auc = 0.687793
Epoch 147
Validation auc = 0.687793
Epoch 148
Validation auc = 0.689671
Epoch 149
Loss = 3.8110e-04, PNorm = 51.6668, GNorm = 0.0065, lr_0 = 7.8430e-04
Validation auc = 0.690141
Epoch 150
Validation auc = 0.691080
Epoch 151
Validation auc = 0.691549
Epoch 152
Validation auc = 0.691549
Epoch 153
Validation auc = 0.691549
Epoch 154
Loss = 3.8197e-04, PNorm = 51.6744, GNorm = 0.0201, lr_0 = 7.7759e-04
Validation auc = 0.692019
Epoch 155
Validation auc = 0.692488
Epoch 156
Validation auc = 0.692958
Epoch 157
Validation auc = 0.692488
Epoch 158
Validation auc = 0.692019
Epoch 159
Loss = 1.2408e-03, PNorm = 51.6819, GNorm = 0.2588, lr_0 = 7.7095e-04
Validation auc = 0.691549
Epoch 160
Validation auc = 0.691080
Epoch 161
Validation auc = 0.689671
Epoch 162
Validation auc = 0.689671
Epoch 163
Validation auc = 0.688263
Epoch 164
Loss = 4.0655e-04, PNorm = 51.6899, GNorm = 0.0540, lr_0 = 7.6436e-04
Validation auc = 0.687793
Epoch 165
Validation auc = 0.687793
Epoch 166
Validation auc = 0.686854
Epoch 167
Validation auc = 0.687324
Epoch 168
Validation auc = 0.687793
Epoch 169
Loss = 1.9828e-04, PNorm = 51.6982, GNorm = 0.0072, lr_0 = 7.5782e-04
Validation auc = 0.687793
Epoch 170
Validation auc = 0.687793
Epoch 171
Validation auc = 0.687793
Epoch 172
Validation auc = 0.687793
Epoch 173
Validation auc = 0.687793
Epoch 174
Loss = 1.1765e-04, PNorm = 51.7060, GNorm = 0.0041, lr_0 = 7.5134e-04
Validation auc = 0.687324
Epoch 175
Validation auc = 0.686854
Epoch 176
Validation auc = 0.686854
Epoch 177
Validation auc = 0.686854
Epoch 178
Validation auc = 0.685915
Epoch 179
Loss = 2.7454e-04, PNorm = 51.7137, GNorm = 0.0064, lr_0 = 7.4492e-04
Validation auc = 0.685915
Epoch 180
Validation auc = 0.685446
Epoch 181
Validation auc = 0.685915
Epoch 182
Validation auc = 0.685446
Epoch 183
Validation auc = 0.685446
Epoch 184
Loss = 3.3129e-04, PNorm = 51.7231, GNorm = 0.0094, lr_0 = 7.3855e-04
Validation auc = 0.685446
Epoch 185
Validation auc = 0.684977
Epoch 186
Validation auc = 0.685446
Epoch 187
Validation auc = 0.685915
Epoch 188
Validation auc = 0.685915
Epoch 189
Loss = 1.5368e-04, PNorm = 51.7332, GNorm = 0.0029, lr_0 = 7.3224e-04
Validation auc = 0.685446
Epoch 190
Validation auc = 0.684977
Epoch 191
Validation auc = 0.684977
Epoch 192
Validation auc = 0.684507
Epoch 193
Validation auc = 0.684977
Epoch 194
Loss = 1.1249e-04, PNorm = 51.7427, GNorm = 0.0039, lr_0 = 7.2598e-04
Validation auc = 0.684507
Epoch 195
Validation auc = 0.685915
Epoch 196
Validation auc = 0.686385
Epoch 197
Validation auc = 0.686385
Epoch 198
Validation auc = 0.686385
Epoch 199
Loss = 1.8943e-04, PNorm = 51.7518, GNorm = 0.0044, lr_0 = 7.1977e-04
Validation auc = 0.686385
Epoch 200
Validation auc = 0.685915
Epoch 201
Validation auc = 0.685915
Epoch 202
Validation auc = 0.685446
Epoch 203
Validation auc = 0.684977
Epoch 204
Loss = 1.5054e-04, PNorm = 51.7602, GNorm = 0.0082, lr_0 = 7.1362e-04
Validation auc = 0.684977
Epoch 205
Validation auc = 0.685446
Epoch 206
Validation auc = 0.685915
Epoch 207
Validation auc = 0.686385
Epoch 208
Validation auc = 0.686385
Epoch 209
Loss = 1.6338e-04, PNorm = 51.7676, GNorm = 0.0020, lr_0 = 7.0752e-04
Validation auc = 0.685915
Epoch 210
Validation auc = 0.686854
Epoch 211
Validation auc = 0.685446
Epoch 212
Validation auc = 0.684507
Epoch 213
Validation auc = 0.684507
Epoch 214
Loss = 1.5271e-04, PNorm = 51.7749, GNorm = 0.0098, lr_0 = 7.0147e-04
Validation auc = 0.684977
Epoch 215
Validation auc = 0.685446
Epoch 216
Validation auc = 0.685446
Epoch 217
Validation auc = 0.685446
Epoch 218
Validation auc = 0.686385
Epoch 219
Loss = 1.3981e-04, PNorm = 51.7820, GNorm = 0.0040, lr_0 = 6.9548e-04
Validation auc = 0.685915
Epoch 220
Validation auc = 0.685446
Epoch 221
Validation auc = 0.685446
Epoch 222
Validation auc = 0.685446
Epoch 223
Validation auc = 0.685446
Epoch 224
Loss = 1.7954e-04, PNorm = 51.7888, GNorm = 0.0138, lr_0 = 6.8953e-04
Validation auc = 0.685446
Epoch 225
Validation auc = 0.685446
Epoch 226
Validation auc = 0.685446
Epoch 227
Validation auc = 0.685446
Epoch 228
Validation auc = 0.685446
Epoch 229
Loss = 1.0130e-04, PNorm = 51.7949, GNorm = 0.0043, lr_0 = 6.8364e-04
Validation auc = 0.685915
Epoch 230
Validation auc = 0.685915
Epoch 231
Validation auc = 0.686385
Epoch 232
Validation auc = 0.686385
Epoch 233
Validation auc = 0.686385
Epoch 234
Loss = 9.6317e-05, PNorm = 51.8008, GNorm = 0.0065, lr_0 = 6.7779e-04
Validation auc = 0.686385
Epoch 235
Validation auc = 0.685446
Epoch 236
Validation auc = 0.685446
Epoch 237
Validation auc = 0.685915
Epoch 238
Validation auc = 0.685915
Epoch 239
Loss = 1.1309e-04, PNorm = 51.8066, GNorm = 0.0031, lr_0 = 6.7200e-04
Validation auc = 0.685915
Epoch 240
Validation auc = 0.685446
Epoch 241
Validation auc = 0.686385
Epoch 242
Validation auc = 0.686385
Epoch 243
Validation auc = 0.685446
Epoch 244
Loss = 9.9837e-05, PNorm = 51.8129, GNorm = 0.0041, lr_0 = 6.6625e-04
Validation auc = 0.685915
Epoch 245
Validation auc = 0.685915
Epoch 246
Validation auc = 0.686385
Epoch 247
Validation auc = 0.686385
Epoch 248
Validation auc = 0.686385
Epoch 249
Loss = 6.9443e-05, PNorm = 51.8194, GNorm = 0.0022, lr_0 = 6.6056e-04
Validation auc = 0.686385
Epoch 250
Validation auc = 0.686385
Epoch 251
Validation auc = 0.685446
Epoch 252
Validation auc = 0.685446
Epoch 253
Validation auc = 0.685446
Epoch 254
Loss = 4.8788e-05, PNorm = 51.8255, GNorm = 0.0017, lr_0 = 6.5491e-04
Validation auc = 0.685446
Epoch 255
Validation auc = 0.685446
Epoch 256
Validation auc = 0.685446
Epoch 257
Validation auc = 0.684977
Epoch 258
Validation auc = 0.685446
Epoch 259
Loss = 1.2200e-04, PNorm = 51.8308, GNorm = 0.0128, lr_0 = 6.4931e-04
Validation auc = 0.685446
Epoch 260
Validation auc = 0.685915
Epoch 261
Validation auc = 0.685915
Epoch 262
Validation auc = 0.685915
Epoch 263
Validation auc = 0.685915
Epoch 264
Loss = 7.8666e-05, PNorm = 51.8366, GNorm = 0.0019, lr_0 = 6.4376e-04
Validation auc = 0.685915
Epoch 265
Validation auc = 0.685915
Epoch 266
Validation auc = 0.685915
Epoch 267
Validation auc = 0.685915
Epoch 268
Validation auc = 0.685915
Epoch 269
Loss = 6.8732e-05, PNorm = 51.8423, GNorm = 0.0021, lr_0 = 6.3826e-04
Validation auc = 0.685915
Epoch 270
Validation auc = 0.685915
Epoch 271
Validation auc = 0.685915
Epoch 272
Validation auc = 0.685915
Epoch 273
Validation auc = 0.685915
Epoch 274
Loss = 7.6190e-05, PNorm = 51.8481, GNorm = 0.0052, lr_0 = 6.3280e-04
Validation auc = 0.686854
Epoch 275
Validation auc = 0.686854
Epoch 276
Validation auc = 0.687324
Epoch 277
Validation auc = 0.687324
Epoch 278
Validation auc = 0.686854
Epoch 279
Loss = 4.6944e-05, PNorm = 51.8534, GNorm = 0.0025, lr_0 = 6.2739e-04
Validation auc = 0.686854
Epoch 280
Validation auc = 0.686385
Epoch 281
Validation auc = 0.686385
Epoch 282
Validation auc = 0.686385
Epoch 283
Validation auc = 0.686385
Epoch 284
Loss = 9.1478e-05, PNorm = 51.8585, GNorm = 0.0046, lr_0 = 6.2203e-04
Validation auc = 0.685915
Epoch 285
Validation auc = 0.685446
Epoch 286
Validation auc = 0.685446
Epoch 287
Validation auc = 0.685915
Epoch 288
Validation auc = 0.685915
Epoch 289
Loss = 4.5167e-05, PNorm = 51.8633, GNorm = 0.0013, lr_0 = 6.1671e-04
Validation auc = 0.685915
Epoch 290
Validation auc = 0.686385
Epoch 291
Validation auc = 0.685915
Epoch 292
Validation auc = 0.685915
Epoch 293
Validation auc = 0.685915
Epoch 294
Loss = 3.1842e-05, PNorm = 51.8681, GNorm = 0.0010, lr_0 = 6.1144e-04
Validation auc = 0.686385
Epoch 295
Validation auc = 0.686385
Epoch 296
Validation auc = 0.686854
Epoch 297
Validation auc = 0.687324
Epoch 298
Validation auc = 0.687793
Epoch 299
Loss = 4.9402e-05, PNorm = 51.8727, GNorm = 0.0017, lr_0 = 6.0621e-04
Validation auc = 0.687793
Model 0 best validation auc = 0.779812 on epoch 3
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test auc = 0.790488
Ensemble test auc = 0.790488
Fold 8
Splitting data with seed 8
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1200, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1300, out_features=1300, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.0, inplace=False)
    (7): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 3,253,901
Moving model to cuda
Epoch 0
Validation auc = 0.662911
Epoch 1
Validation auc = 0.661033
Epoch 2
Validation auc = 0.752113
Epoch 3
Validation auc = 0.769953
Epoch 4
Loss = 6.1039e-01, PNorm = 50.5442, GNorm = 4.1543, lr_0 = 6.5000e-04
Validation auc = 0.801878
Epoch 5
Validation auc = 0.759155
Epoch 6
Validation auc = 0.704695
Epoch 7
Validation auc = 0.665258
Epoch 8
Validation auc = 0.705634
Epoch 9
Loss = 3.5903e-01, PNorm = 50.6761, GNorm = 8.4760, lr_0 = 9.9743e-04
Validation auc = 0.730047
Epoch 10
Validation auc = 0.739437
Epoch 11
Validation auc = 0.724883
Epoch 12
Validation auc = 0.709859
Epoch 13
Validation auc = 0.729108
Epoch 14
Loss = 1.3047e-01, PNorm = 50.8265, GNorm = 0.7566, lr_0 = 9.8890e-04
Validation auc = 0.748826
Epoch 15
Validation auc = 0.753521
Epoch 16
Validation auc = 0.759155
Epoch 17
Validation auc = 0.759155
Epoch 18
Validation auc = 0.740845
Epoch 19
Loss = 8.6662e-02, PNorm = 50.9364, GNorm = 1.4685, lr_0 = 9.8045e-04
Validation auc = 0.719718
Epoch 20
Validation auc = 0.707042
Epoch 21
Validation auc = 0.702347
Epoch 22
Validation auc = 0.700469
Epoch 23
Validation auc = 0.707042
Epoch 24
Loss = 9.3470e-02, PNorm = 51.0217, GNorm = 1.4616, lr_0 = 9.7207e-04
Validation auc = 0.711268
Epoch 25
Validation auc = 0.716432
Epoch 26
Validation auc = 0.720657
Epoch 27
Validation auc = 0.729108
Epoch 28
Validation auc = 0.715023
Epoch 29
Loss = 6.1661e-02, PNorm = 51.0888, GNorm = 1.2018, lr_0 = 9.6376e-04
Validation auc = 0.706573
Epoch 30
Validation auc = 0.714554
Epoch 31
Validation auc = 0.724883
Epoch 32
Validation auc = 0.724413
Epoch 33
Validation auc = 0.713146
Epoch 34
Loss = 7.0333e-02, PNorm = 51.1396, GNorm = 1.5171, lr_0 = 9.5552e-04
Validation auc = 0.711737
Epoch 35
Validation auc = 0.712676
Epoch 36
Validation auc = 0.724883
Epoch 37
Validation auc = 0.745540
Epoch 38
Validation auc = 0.743192
Epoch 39
Loss = 5.0534e-02, PNorm = 51.1820, GNorm = 0.9420, lr_0 = 9.4735e-04
Validation auc = 0.725352
Epoch 40
Validation auc = 0.708920
Epoch 41
Validation auc = 0.703756
Epoch 42
Validation auc = 0.690610
Epoch 43
Validation auc = 0.691080
Epoch 44
Loss = 2.1535e-02, PNorm = 51.2237, GNorm = 1.2317, lr_0 = 9.3925e-04
Validation auc = 0.684507
Epoch 45
Validation auc = 0.699061
Epoch 46
Validation auc = 0.707512
Epoch 47
Validation auc = 0.710329
Epoch 48
Validation auc = 0.706103
Epoch 49
Loss = 3.0126e-02, PNorm = 51.2671, GNorm = 0.2079, lr_0 = 9.3122e-04
Validation auc = 0.694836
Epoch 50
Validation auc = 0.692019
Epoch 51
Validation auc = 0.692019
Epoch 52
Validation auc = 0.692019
Epoch 53
Validation auc = 0.690610
Epoch 54
Loss = 1.0911e-02, PNorm = 51.3099, GNorm = 0.3874, lr_0 = 9.2326e-04
Validation auc = 0.688732
Epoch 55
Validation auc = 0.685915
Epoch 56
Validation auc = 0.700000
Epoch 57
Validation auc = 0.706103
Epoch 58
Validation auc = 0.711737
Epoch 59
Loss = 9.3976e-03, PNorm = 51.3464, GNorm = 0.4442, lr_0 = 9.1537e-04
Validation auc = 0.712207
Epoch 60
Validation auc = 0.717840
Epoch 61
Validation auc = 0.715962
Epoch 62
Validation auc = 0.718779
Epoch 63
Validation auc = 0.722535
Epoch 64
Loss = 2.1674e-02, PNorm = 51.3777, GNorm = 1.2967, lr_0 = 9.0754e-04
Validation auc = 0.723005
Epoch 65
Validation auc = 0.718310
Epoch 66
Validation auc = 0.708451
Epoch 67
Validation auc = 0.696714
Epoch 68
Validation auc = 0.697653
Epoch 69
Loss = 1.7182e-02, PNorm = 51.4095, GNorm = 0.7612, lr_0 = 8.9978e-04
Validation auc = 0.701878
Epoch 70
Validation auc = 0.709390
Epoch 71
Validation auc = 0.716432
Epoch 72
Validation auc = 0.707512
Epoch 73
Validation auc = 0.706573
Epoch 74
Loss = 4.2178e-02, PNorm = 51.4429, GNorm = 2.2119, lr_0 = 8.9209e-04
Validation auc = 0.703286
Epoch 75
Validation auc = 0.698122
Epoch 76
Validation auc = 0.693427
Epoch 77
Validation auc = 0.690141
Epoch 78
Validation auc = 0.691080
Epoch 79
Loss = 6.0875e-02, PNorm = 51.4850, GNorm = 2.8176, lr_0 = 8.8447e-04
Validation auc = 0.698122
Epoch 80
Validation auc = 0.713615
Epoch 81
Validation auc = 0.710329
Epoch 82
Validation auc = 0.698592
Epoch 83
Validation auc = 0.695305
Epoch 84
Loss = 3.4712e-02, PNorm = 51.5371, GNorm = 2.1374, lr_0 = 8.7691e-04
Validation auc = 0.694366
Epoch 85
Validation auc = 0.699061
Epoch 86
Validation auc = 0.703756
Epoch 87
Validation auc = 0.710329
Epoch 88
Validation auc = 0.712676
Epoch 89
Loss = 1.6248e-02, PNorm = 51.5848, GNorm = 0.1186, lr_0 = 8.6941e-04
Validation auc = 0.710798
Epoch 90
Validation auc = 0.708920
Epoch 91
Validation auc = 0.704695
Epoch 92
Validation auc = 0.705634
Epoch 93
Validation auc = 0.702817
Epoch 94
Loss = 2.0382e-02, PNorm = 51.6188, GNorm = 0.5925, lr_0 = 8.6198e-04
Validation auc = 0.700000
Epoch 95
Validation auc = 0.697653
Epoch 96
Validation auc = 0.701408
Epoch 97
Validation auc = 0.691549
Epoch 98
Validation auc = 0.686385
Epoch 99
Loss = 5.7699e-03, PNorm = 51.6434, GNorm = 0.5967, lr_0 = 8.5461e-04
Validation auc = 0.683099
Epoch 100
Validation auc = 0.677934
Epoch 101
Validation auc = 0.671362
Epoch 102
Validation auc = 0.669484
Epoch 103
Validation auc = 0.668075
Epoch 104
Loss = 5.0157e-03, PNorm = 51.6614, GNorm = 0.5112, lr_0 = 8.4730e-04
Validation auc = 0.669953
Epoch 105
Validation auc = 0.671831
Epoch 106
Validation auc = 0.683099
Epoch 107
Validation auc = 0.689671
Epoch 108
Validation auc = 0.691549
Epoch 109
Loss = 9.2356e-03, PNorm = 51.6762, GNorm = 0.5563, lr_0 = 8.4006e-04
Validation auc = 0.693427
Epoch 110
Validation auc = 0.688732
Epoch 111
Validation auc = 0.689671
Epoch 112
Validation auc = 0.686385
Epoch 113
Validation auc = 0.687324
Epoch 114
Loss = 7.0693e-03, PNorm = 51.6875, GNorm = 0.0809, lr_0 = 8.3288e-04
Validation auc = 0.688732
Epoch 115
Validation auc = 0.686385
Epoch 116
Validation auc = 0.685915
Epoch 117
Validation auc = 0.685446
Epoch 118
Validation auc = 0.683568
Epoch 119
Loss = 1.8789e-02, PNorm = 51.6979, GNorm = 0.1396, lr_0 = 8.2576e-04
Validation auc = 0.685915
Epoch 120
Validation auc = 0.687793
Epoch 121
Validation auc = 0.692019
Epoch 122
Validation auc = 0.696244
Epoch 123
Validation auc = 0.697183
Epoch 124
Loss = 7.2729e-03, PNorm = 51.7076, GNorm = 0.5775, lr_0 = 8.1870e-04
Validation auc = 0.700000
Epoch 125
Validation auc = 0.694836
Epoch 126
Validation auc = 0.693897
Epoch 127
Validation auc = 0.690610
Epoch 128
Validation auc = 0.694366
Epoch 129
Loss = 7.8749e-04, PNorm = 51.7190, GNorm = 0.0476, lr_0 = 8.1170e-04
Validation auc = 0.696714
Epoch 130
Validation auc = 0.699531
Epoch 131
Validation auc = 0.699531
Epoch 132
Validation auc = 0.697653
Epoch 133
Validation auc = 0.694836
Epoch 134
Loss = 1.1304e-03, PNorm = 51.7304, GNorm = 0.1071, lr_0 = 8.0476e-04
Validation auc = 0.691080
Epoch 135
Validation auc = 0.691549
Epoch 136
Validation auc = 0.691549
Epoch 137
Validation auc = 0.690610
Epoch 138
Validation auc = 0.690141
Epoch 139
Loss = 3.3208e-04, PNorm = 51.7391, GNorm = 0.0067, lr_0 = 7.9788e-04
Validation auc = 0.691080
Epoch 140
Validation auc = 0.692958
Epoch 141
Validation auc = 0.692019
Epoch 142
Validation auc = 0.692488
Epoch 143
Validation auc = 0.692488
Epoch 144
Loss = 5.0604e-04, PNorm = 51.7455, GNorm = 0.0174, lr_0 = 7.9106e-04
Validation auc = 0.692488
Epoch 145
Validation auc = 0.692488
Epoch 146
Validation auc = 0.692488
Epoch 147
Validation auc = 0.692488
Epoch 148
Validation auc = 0.692488
Epoch 149
Loss = 3.5657e-04, PNorm = 51.7519, GNorm = 0.0107, lr_0 = 7.8430e-04
Validation auc = 0.692019
Epoch 150
Validation auc = 0.692488
Epoch 151
Validation auc = 0.692488
Epoch 152
Validation auc = 0.692488
Epoch 153
Validation auc = 0.692488
Epoch 154
Loss = 4.2170e-04, PNorm = 51.7573, GNorm = 0.0060, lr_0 = 7.7759e-04
Validation auc = 0.692019
Epoch 155
Validation auc = 0.691549
Epoch 156
Validation auc = 0.692958
Epoch 157
Validation auc = 0.692488
Epoch 158
Validation auc = 0.692019
Epoch 159
Loss = 3.4055e-04, PNorm = 51.7621, GNorm = 0.0119, lr_0 = 7.7095e-04
Validation auc = 0.692958
Epoch 160
Validation auc = 0.692019
Epoch 161
Validation auc = 0.692019
Epoch 162
Validation auc = 0.692019
Epoch 163
Validation auc = 0.692019
Epoch 164
Loss = 2.7011e-04, PNorm = 51.7669, GNorm = 0.0096, lr_0 = 7.6436e-04
Validation auc = 0.692019
Epoch 165
Validation auc = 0.691549
Epoch 166
Validation auc = 0.691080
Epoch 167
Validation auc = 0.691549
Epoch 168
Validation auc = 0.692019
Epoch 169
Loss = 2.6604e-04, PNorm = 51.7720, GNorm = 0.0074, lr_0 = 7.5782e-04
Validation auc = 0.692488
Epoch 170
Validation auc = 0.692488
Epoch 171
Validation auc = 0.692488
Epoch 172
Validation auc = 0.692488
Epoch 173
Validation auc = 0.692019
Epoch 174
Loss = 3.7824e-04, PNorm = 51.7773, GNorm = 0.0152, lr_0 = 7.5134e-04
Validation auc = 0.692019
Epoch 175
Validation auc = 0.692019
Epoch 176
Validation auc = 0.692019
Epoch 177
Validation auc = 0.692488
Epoch 178
Validation auc = 0.692958
Epoch 179
Loss = 2.1725e-04, PNorm = 51.7831, GNorm = 0.0066, lr_0 = 7.4492e-04
Validation auc = 0.692958
Epoch 180
Validation auc = 0.692958
Epoch 181
Validation auc = 0.693427
Epoch 182
Validation auc = 0.693427
Epoch 183
Validation auc = 0.693427
Epoch 184
Loss = 2.6884e-04, PNorm = 51.7885, GNorm = 0.0236, lr_0 = 7.3855e-04
Validation auc = 0.693427
Epoch 185
Validation auc = 0.693897
Epoch 186
Validation auc = 0.693427
Epoch 187
Validation auc = 0.693427
Epoch 188
Validation auc = 0.693897
Epoch 189
Loss = 2.5503e-04, PNorm = 51.7941, GNorm = 0.0075, lr_0 = 7.3224e-04
Validation auc = 0.692958
Epoch 190
Validation auc = 0.692488
Epoch 191
Validation auc = 0.692488
Epoch 192
Validation auc = 0.692488
Epoch 193
Validation auc = 0.692958
Epoch 194
Loss = 2.1273e-04, PNorm = 51.7998, GNorm = 0.0068, lr_0 = 7.2598e-04
Validation auc = 0.693427
Epoch 195
Validation auc = 0.693427
Epoch 196
Validation auc = 0.693897
Epoch 197
Validation auc = 0.693897
Epoch 198
Validation auc = 0.693897
Epoch 199
Loss = 2.8749e-04, PNorm = 51.8058, GNorm = 0.0069, lr_0 = 7.1977e-04
Validation auc = 0.693427
Epoch 200
Validation auc = 0.693427
Epoch 201
Validation auc = 0.693427
Epoch 202
Validation auc = 0.693897
Epoch 203
Validation auc = 0.693427
Epoch 204
Loss = 2.3181e-04, PNorm = 51.8113, GNorm = 0.0025, lr_0 = 7.1362e-04
Validation auc = 0.693427
Epoch 205
Validation auc = 0.693427
Epoch 206
Validation auc = 0.693427
Epoch 207
Validation auc = 0.693427
Epoch 208
Validation auc = 0.693897
Epoch 209
Loss = 1.2906e-04, PNorm = 51.8168, GNorm = 0.0044, lr_0 = 7.0752e-04
Validation auc = 0.693897
Epoch 210
Validation auc = 0.693897
Epoch 211
Validation auc = 0.693427
Epoch 212
Validation auc = 0.692958
Epoch 213
Validation auc = 0.693427
Epoch 214
Loss = 1.4705e-04, PNorm = 51.8225, GNorm = 0.0059, lr_0 = 7.0147e-04
Validation auc = 0.693427
Epoch 215
Validation auc = 0.693427
Epoch 216
Validation auc = 0.693427
Epoch 217
Validation auc = 0.692958
Epoch 218
Validation auc = 0.692958
Epoch 219
Loss = 2.3108e-04, PNorm = 51.8283, GNorm = 0.0059, lr_0 = 6.9548e-04
Validation auc = 0.692958
Epoch 220
Validation auc = 0.693897
Epoch 221
Validation auc = 0.694836
Epoch 222
Validation auc = 0.694836
Epoch 223
Validation auc = 0.693897
Epoch 224
Loss = 1.5679e-04, PNorm = 51.8353, GNorm = 0.0057, lr_0 = 6.8953e-04
Validation auc = 0.693897
Epoch 225
Validation auc = 0.694366
Epoch 226
Validation auc = 0.694836
Epoch 227
Validation auc = 0.693897
Epoch 228
Validation auc = 0.693427
Epoch 229
Loss = 1.3647e-04, PNorm = 51.8432, GNorm = 0.0048, lr_0 = 6.8364e-04
Validation auc = 0.693427
Epoch 230
Validation auc = 0.693427
Epoch 231
Validation auc = 0.692958
Epoch 232
Validation auc = 0.692958
Epoch 233
Validation auc = 0.693427
Epoch 234
Loss = 1.0492e-04, PNorm = 51.8514, GNorm = 0.0033, lr_0 = 6.7779e-04
Validation auc = 0.692958
Epoch 235
Validation auc = 0.692958
Epoch 236
Validation auc = 0.694366
Epoch 237
Validation auc = 0.694366
Epoch 238
Validation auc = 0.694366
Epoch 239
Loss = 1.4748e-04, PNorm = 51.8603, GNorm = 0.0097, lr_0 = 6.7200e-04
Validation auc = 0.693897
Epoch 240
Validation auc = 0.693427
Epoch 241
Validation auc = 0.694366
Epoch 242
Validation auc = 0.694366
Epoch 243
Validation auc = 0.692958
Epoch 244
Loss = 1.1365e-04, PNorm = 51.8688, GNorm = 0.0036, lr_0 = 6.6625e-04
Validation auc = 0.692958
Epoch 245
Validation auc = 0.692958
Epoch 246
Validation auc = 0.692958
Epoch 247
Validation auc = 0.693897
Epoch 248
Validation auc = 0.692958
Epoch 249
Loss = 8.0842e-05, PNorm = 51.8774, GNorm = 0.0016, lr_0 = 6.6056e-04
Validation auc = 0.693427
Epoch 250
Validation auc = 0.692958
Epoch 251
Validation auc = 0.692958
Epoch 252
Validation auc = 0.692488
Epoch 253
Validation auc = 0.691549
Epoch 254
Loss = 6.6361e-05, PNorm = 51.8867, GNorm = 0.0029, lr_0 = 6.5491e-04
Validation auc = 0.691080
Epoch 255
Validation auc = 0.690610
Epoch 256
Validation auc = 0.690610
Epoch 257
Validation auc = 0.690141
Epoch 258
Validation auc = 0.689671
Epoch 259
Loss = 4.6672e-05, PNorm = 51.8957, GNorm = 0.0012, lr_0 = 6.4931e-04
Validation auc = 0.689671
Epoch 260
Validation auc = 0.690141
Epoch 261
Validation auc = 0.690610
Epoch 262
Validation auc = 0.691549
Epoch 263
Validation auc = 0.691549
Epoch 264
Loss = 6.7397e-05, PNorm = 51.9037, GNorm = 0.0035, lr_0 = 6.4376e-04
Validation auc = 0.691549
Epoch 265
Validation auc = 0.691549
Epoch 266
Validation auc = 0.691549
Epoch 267
Validation auc = 0.691549
Epoch 268
Validation auc = 0.691549
Epoch 269
Loss = 5.3003e-05, PNorm = 51.9109, GNorm = 0.0018, lr_0 = 6.3826e-04
Validation auc = 0.692019
Epoch 270
Validation auc = 0.691549
Epoch 271
Validation auc = 0.691549
Epoch 272
Validation auc = 0.691549
Epoch 273
Validation auc = 0.691549
Epoch 274
Loss = 5.1128e-05, PNorm = 51.9172, GNorm = 0.0014, lr_0 = 6.3280e-04
Validation auc = 0.691080
Epoch 275
Validation auc = 0.690610
Epoch 276
Validation auc = 0.689671
Epoch 277
Validation auc = 0.690141
Epoch 278
Validation auc = 0.690141
Epoch 279
Loss = 5.1016e-05, PNorm = 51.9233, GNorm = 0.0026, lr_0 = 6.2739e-04
Validation auc = 0.690141
Epoch 280
Validation auc = 0.690141
Epoch 281
Validation auc = 0.690141
Epoch 282
Validation auc = 0.690141
Epoch 283
Validation auc = 0.690141
Epoch 284
Loss = 3.5166e-05, PNorm = 51.9295, GNorm = 0.0013, lr_0 = 6.2203e-04
Validation auc = 0.690141
Epoch 285
Validation auc = 0.690141
Epoch 286
Validation auc = 0.690141
Epoch 287
Validation auc = 0.690141
Epoch 288
Validation auc = 0.690141
Epoch 289
Loss = 3.4881e-05, PNorm = 51.9349, GNorm = 0.0011, lr_0 = 6.1671e-04
Validation auc = 0.690141
Epoch 290
Validation auc = 0.690141
Epoch 291
Validation auc = 0.690610
Epoch 292
Validation auc = 0.690610
Epoch 293
Validation auc = 0.690610
Epoch 294
Loss = 4.7340e-05, PNorm = 51.9403, GNorm = 0.0013, lr_0 = 6.1144e-04
Validation auc = 0.690141
Epoch 295
Validation auc = 0.690141
Epoch 296
Validation auc = 0.690141
Epoch 297
Validation auc = 0.690141
Epoch 298
Validation auc = 0.689671
Epoch 299
Loss = 1.9717e-05, PNorm = 51.9459, GNorm = 0.0010, lr_0 = 6.0621e-04
Validation auc = 0.689671
Model 0 best validation auc = 0.801878 on epoch 4
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test auc = 0.912703
Ensemble test auc = 0.912703
Fold 9
Splitting data with seed 9
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1200, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1300, out_features=1300, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.0, inplace=False)
    (7): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 3,253,901
Moving model to cuda
Epoch 0
Validation auc = 0.582629
Epoch 1
Validation auc = 0.722535
Epoch 2
Validation auc = 0.717371
Epoch 3
Validation auc = 0.720188
Epoch 4
Loss = 4.7861e-01, PNorm = 50.5439, GNorm = 7.8842, lr_0 = 6.5000e-04
Validation auc = 0.734272
Epoch 5
Validation auc = 0.746009
Epoch 6
Validation auc = 0.739906
Epoch 7
Validation auc = 0.720657
Epoch 8
Validation auc = 0.732394
Epoch 9
Loss = 2.6127e-01, PNorm = 50.6751, GNorm = 6.1501, lr_0 = 9.9743e-04
Validation auc = 0.746948
Epoch 10
Validation auc = 0.744131
Epoch 11
Validation auc = 0.737559
Epoch 12
Validation auc = 0.727230
Epoch 13
Validation auc = 0.716432
Epoch 14
Loss = 1.3481e-01, PNorm = 50.8188, GNorm = 2.6068, lr_0 = 9.8890e-04
Validation auc = 0.727230
Epoch 15
Validation auc = 0.741784
Epoch 16
Validation auc = 0.760563
Epoch 17
Validation auc = 0.750704
Epoch 18
Validation auc = 0.726291
Epoch 19
Loss = 1.2143e-01, PNorm = 50.9251, GNorm = 2.6888, lr_0 = 9.8045e-04
Validation auc = 0.724883
Epoch 20
Validation auc = 0.730986
Epoch 21
Validation auc = 0.729108
Epoch 22
Validation auc = 0.726291
Epoch 23
Validation auc = 0.709859
Epoch 24
Loss = 1.8537e-01, PNorm = 51.0004, GNorm = 3.2866, lr_0 = 9.7207e-04
Validation auc = 0.703756
Epoch 25
Validation auc = 0.704695
Epoch 26
Validation auc = 0.708920
Epoch 27
Validation auc = 0.710798
Epoch 28
Validation auc = 0.717371
Epoch 29
Loss = 1.0032e-01, PNorm = 51.0646, GNorm = 3.1167, lr_0 = 9.6376e-04
Validation auc = 0.724413
Epoch 30
Validation auc = 0.704225
Epoch 31
Validation auc = 0.690610
Epoch 32
Validation auc = 0.691549
Epoch 33
Validation auc = 0.707512
Epoch 34
Loss = 2.9456e-02, PNorm = 51.1289, GNorm = 1.0419, lr_0 = 9.5552e-04
Validation auc = 0.709390
Epoch 35
Validation auc = 0.707981
Epoch 36
Validation auc = 0.698592
Epoch 37
Validation auc = 0.692958
Epoch 38
Validation auc = 0.694836
Epoch 39
Loss = 2.3434e-02, PNorm = 51.1848, GNorm = 0.2579, lr_0 = 9.4735e-04
Validation auc = 0.685915
Epoch 40
Validation auc = 0.696714
Epoch 41
Validation auc = 0.702817
Epoch 42
Validation auc = 0.704225
Epoch 43
Validation auc = 0.707981
Epoch 44
Loss = 8.8557e-02, PNorm = 51.2335, GNorm = 2.1625, lr_0 = 9.3925e-04
Validation auc = 0.704695
Epoch 45
Validation auc = 0.695775
Epoch 46
Validation auc = 0.707042
Epoch 47
Validation auc = 0.724883
Epoch 48
Validation auc = 0.723944
Epoch 49
Loss = 9.6630e-02, PNorm = 51.2871, GNorm = 0.2562, lr_0 = 9.3122e-04
Validation auc = 0.724413
Epoch 50
Validation auc = 0.712676
Epoch 51
Validation auc = 0.696714
Epoch 52
Validation auc = 0.686854
Epoch 53
Validation auc = 0.688263
Epoch 54
Loss = 3.7693e-02, PNorm = 51.3333, GNorm = 1.0449, lr_0 = 9.2326e-04
Validation auc = 0.684038
Epoch 55
Validation auc = 0.700939
Epoch 56
Validation auc = 0.722535
Epoch 57
Validation auc = 0.725822
Epoch 58
Validation auc = 0.722535
Epoch 59
Loss = 4.1262e-02, PNorm = 51.3803, GNorm = 2.5219, lr_0 = 9.1537e-04
Validation auc = 0.724413
Epoch 60
Validation auc = 0.727230
Epoch 61
Validation auc = 0.725822
Epoch 62
Validation auc = 0.713146
Epoch 63
Validation auc = 0.714554
Epoch 64
Loss = 2.5028e-02, PNorm = 51.4229, GNorm = 1.5517, lr_0 = 9.0754e-04
Validation auc = 0.715023
Epoch 65
Validation auc = 0.713615
Epoch 66
Validation auc = 0.714554
Epoch 67
Validation auc = 0.703286
Epoch 68
Validation auc = 0.698592
Epoch 69
Loss = 1.0999e-02, PNorm = 51.4589, GNorm = 1.1044, lr_0 = 8.9978e-04
Validation auc = 0.700469
Epoch 70
Validation auc = 0.705164
Epoch 71
Validation auc = 0.701878
Epoch 72
Validation auc = 0.700469
Epoch 73
Validation auc = 0.700000
Epoch 74
Loss = 1.7768e-02, PNorm = 51.4867, GNorm = 0.6126, lr_0 = 8.9209e-04
Validation auc = 0.697653
Epoch 75
Validation auc = 0.692019
Epoch 76
Validation auc = 0.687324
Epoch 77
Validation auc = 0.681690
Epoch 78
Validation auc = 0.681690
Epoch 79
Loss = 4.3935e-02, PNorm = 51.5126, GNorm = 2.7998, lr_0 = 8.8447e-04
Validation auc = 0.671831
Epoch 80
Validation auc = 0.668545
Epoch 81
Validation auc = 0.665728
Epoch 82
Validation auc = 0.663380
Epoch 83
Validation auc = 0.665728
Epoch 84
Loss = 1.4244e-02, PNorm = 51.5349, GNorm = 0.8523, lr_0 = 8.7691e-04
Validation auc = 0.672300
Epoch 85
Validation auc = 0.684977
Epoch 86
Validation auc = 0.697183
Epoch 87
Validation auc = 0.707512
Epoch 88
Validation auc = 0.706103
Epoch 89
Loss = 4.5222e-03, PNorm = 51.5539, GNorm = 0.3162, lr_0 = 8.6941e-04
Validation auc = 0.715962
Epoch 90
Validation auc = 0.721596
Epoch 91
Validation auc = 0.708451
Epoch 92
Validation auc = 0.699531
Epoch 93
Validation auc = 0.694836
Epoch 94
Loss = 1.6423e-02, PNorm = 51.5714, GNorm = 1.9171, lr_0 = 8.6198e-04
Validation auc = 0.690610
Epoch 95
Validation auc = 0.688263
Epoch 96
Validation auc = 0.688263
Epoch 97
Validation auc = 0.684038
Epoch 98
Validation auc = 0.684977
Epoch 99
Loss = 7.8745e-03, PNorm = 51.5915, GNorm = 1.0038, lr_0 = 8.5461e-04
Validation auc = 0.686385
Epoch 100
Validation auc = 0.689202
Epoch 101
Validation auc = 0.689671
Epoch 102
Validation auc = 0.684038
Epoch 103
Validation auc = 0.679812
Epoch 104
Loss = 6.5637e-03, PNorm = 51.6083, GNorm = 0.6261, lr_0 = 8.4730e-04
Validation auc = 0.680282
Epoch 105
Validation auc = 0.684038
Epoch 106
Validation auc = 0.694836
Epoch 107
Validation auc = 0.700469
Epoch 108
Validation auc = 0.706573
Epoch 109
Loss = 3.7567e-03, PNorm = 51.6278, GNorm = 0.3699, lr_0 = 8.4006e-04
Validation auc = 0.712207
Epoch 110
Validation auc = 0.711268
Epoch 111
Validation auc = 0.712676
Epoch 112
Validation auc = 0.711737
Epoch 113
Validation auc = 0.716432
Epoch 114
Loss = 1.6961e-03, PNorm = 51.6436, GNorm = 0.0643, lr_0 = 8.3288e-04
Validation auc = 0.721596
Epoch 115
Validation auc = 0.707512
Epoch 116
Validation auc = 0.692488
Epoch 117
Validation auc = 0.675117
Epoch 118
Validation auc = 0.675587
Epoch 119
Loss = 5.5040e-03, PNorm = 51.6590, GNorm = 0.1284, lr_0 = 8.2576e-04
Validation auc = 0.679812
Epoch 120
Validation auc = 0.688732
Epoch 121
Validation auc = 0.690141
Epoch 122
Validation auc = 0.696244
Epoch 123
Validation auc = 0.697183
Epoch 124
Loss = 1.7042e-03, PNorm = 51.6757, GNorm = 0.0484, lr_0 = 8.1870e-04
Validation auc = 0.693427
Epoch 125
Validation auc = 0.693897
Epoch 126
Validation auc = 0.691080
Epoch 127
Validation auc = 0.689671
Epoch 128
Validation auc = 0.686854
Epoch 129
Loss = 2.3919e-03, PNorm = 51.6929, GNorm = 0.0494, lr_0 = 8.1170e-04
Validation auc = 0.678873
Epoch 130
Validation auc = 0.677934
Epoch 131
Validation auc = 0.678873
Epoch 132
Validation auc = 0.677465
Epoch 133
Validation auc = 0.676526
Epoch 134
Loss = 1.6620e-03, PNorm = 51.7074, GNorm = 0.0359, lr_0 = 8.0476e-04
Validation auc = 0.668545
Epoch 135
Validation auc = 0.669014
Epoch 136
Validation auc = 0.666667
Epoch 137
Validation auc = 0.668075
Epoch 138
Validation auc = 0.677465
Epoch 139
Loss = 1.6129e-02, PNorm = 51.7196, GNorm = 1.9190, lr_0 = 7.9788e-04
Validation auc = 0.682160
Epoch 140
Validation auc = 0.680751
Epoch 141
Validation auc = 0.679812
Epoch 142
Validation auc = 0.675117
Epoch 143
Validation auc = 0.673239
Epoch 144
Loss = 8.3535e-03, PNorm = 51.7329, GNorm = 1.3811, lr_0 = 7.9106e-04
Validation auc = 0.676526
Epoch 145
Validation auc = 0.682629
Epoch 146
Validation auc = 0.684507
Epoch 147
Validation auc = 0.683568
Epoch 148
Validation auc = 0.681221
Epoch 149
Loss = 1.0279e-03, PNorm = 51.7449, GNorm = 0.0287, lr_0 = 7.8430e-04
Validation auc = 0.678404
Epoch 150
Validation auc = 0.676995
Epoch 151
Validation auc = 0.671831
Epoch 152
Validation auc = 0.668075
Epoch 153
Validation auc = 0.666667
Epoch 154
Loss = 2.6302e-03, PNorm = 51.7542, GNorm = 0.5603, lr_0 = 7.7759e-04
Validation auc = 0.667136
Epoch 155
Validation auc = 0.669484
Epoch 156
Validation auc = 0.671831
Epoch 157
Validation auc = 0.674648
Epoch 158
Validation auc = 0.674178
Epoch 159
Loss = 6.6279e-04, PNorm = 51.7611, GNorm = 0.0402, lr_0 = 7.7095e-04
Validation auc = 0.677465
Epoch 160
Validation auc = 0.676526
Epoch 161
Validation auc = 0.676056
Epoch 162
Validation auc = 0.676056
Epoch 163
Validation auc = 0.677465
Epoch 164
Loss = 3.4556e-04, PNorm = 51.7672, GNorm = 0.0140, lr_0 = 7.6436e-04
Validation auc = 0.676056
Epoch 165
Validation auc = 0.676526
Epoch 166
Validation auc = 0.677465
Epoch 167
Validation auc = 0.676995
Epoch 168
Validation auc = 0.677465
Epoch 169
Loss = 2.1480e-04, PNorm = 51.7720, GNorm = 0.0072, lr_0 = 7.5782e-04
Validation auc = 0.677465
Epoch 170
Validation auc = 0.677934
Epoch 171
Validation auc = 0.678404
Epoch 172
Validation auc = 0.678873
Epoch 173
Validation auc = 0.680282
Epoch 174
Loss = 2.4310e-04, PNorm = 51.7759, GNorm = 0.0111, lr_0 = 7.5134e-04
Validation auc = 0.681690
Epoch 175
Validation auc = 0.682629
Epoch 176
Validation auc = 0.682160
Epoch 177
Validation auc = 0.683099
Epoch 178
Validation auc = 0.683099
Epoch 179
Loss = 4.9686e-04, PNorm = 51.7798, GNorm = 0.0284, lr_0 = 7.4492e-04
Validation auc = 0.683099
Epoch 180
Validation auc = 0.680751
Epoch 181
Validation auc = 0.680282
Epoch 182
Validation auc = 0.679812
Epoch 183
Validation auc = 0.679343
Epoch 184
Loss = 2.9351e-04, PNorm = 51.7835, GNorm = 0.0112, lr_0 = 7.3855e-04
Validation auc = 0.678873
Epoch 185
Validation auc = 0.677465
Epoch 186
Validation auc = 0.676995
Epoch 187
Validation auc = 0.676526
Epoch 188
Validation auc = 0.676056
Epoch 189
Loss = 1.1089e-04, PNorm = 51.7869, GNorm = 0.0050, lr_0 = 7.3224e-04
Validation auc = 0.675587
Epoch 190
Validation auc = 0.675117
Epoch 191
Validation auc = 0.674178
Epoch 192
Validation auc = 0.674178
Epoch 193
Validation auc = 0.673709
Epoch 194
Loss = 1.2337e-04, PNorm = 51.7905, GNorm = 0.0032, lr_0 = 7.2598e-04
Validation auc = 0.673709
Epoch 195
Validation auc = 0.673709
Epoch 196
Validation auc = 0.674178
Epoch 197
Validation auc = 0.674648
Epoch 198
Validation auc = 0.675117
Epoch 199
Loss = 1.6310e-04, PNorm = 51.7948, GNorm = 0.0072, lr_0 = 7.1977e-04
Validation auc = 0.675587
Epoch 200
Validation auc = 0.675587
Epoch 201
Validation auc = 0.675117
Epoch 202
Validation auc = 0.674648
Epoch 203
Validation auc = 0.674648
Epoch 204
Loss = 1.4278e-04, PNorm = 51.7989, GNorm = 0.0090, lr_0 = 7.1362e-04
Validation auc = 0.674648
Epoch 205
Validation auc = 0.674648
Epoch 206
Validation auc = 0.674178
Epoch 207
Validation auc = 0.672770
Epoch 208
Validation auc = 0.672770
Epoch 209
Loss = 1.6526e-04, PNorm = 51.8033, GNorm = 0.0070, lr_0 = 7.0752e-04
Validation auc = 0.672770
Epoch 210
Validation auc = 0.674178
Epoch 211
Validation auc = 0.674648
Epoch 212
Validation auc = 0.675117
Epoch 213
Validation auc = 0.675117
Epoch 214
Loss = 3.1001e-04, PNorm = 51.8076, GNorm = 0.0215, lr_0 = 7.0147e-04
Validation auc = 0.675117
Epoch 215
Validation auc = 0.675117
Epoch 216
Validation auc = 0.674648
Epoch 217
Validation auc = 0.674178
Epoch 218
Validation auc = 0.675587
Epoch 219
Loss = 1.1154e-04, PNorm = 51.8133, GNorm = 0.0043, lr_0 = 6.9548e-04
Validation auc = 0.675587
Epoch 220
Validation auc = 0.675117
Epoch 221
Validation auc = 0.675117
Epoch 222
Validation auc = 0.675117
Epoch 223
Validation auc = 0.674648
Epoch 224
Loss = 1.4114e-04, PNorm = 51.8194, GNorm = 0.0029, lr_0 = 6.8953e-04
Validation auc = 0.674178
Epoch 225
Validation auc = 0.673709
Epoch 226
Validation auc = 0.673709
Epoch 227
Validation auc = 0.673239
Epoch 228
Validation auc = 0.673709
Epoch 229
Loss = 1.3291e-04, PNorm = 51.8260, GNorm = 0.0063, lr_0 = 6.8364e-04
Validation auc = 0.673709
Epoch 230
Validation auc = 0.674178
Epoch 231
Validation auc = 0.673709
Epoch 232
Validation auc = 0.673239
Epoch 233
Validation auc = 0.673709
Epoch 234
Loss = 1.0129e-04, PNorm = 51.8334, GNorm = 0.0035, lr_0 = 6.7779e-04
Validation auc = 0.673239
Epoch 235
Validation auc = 0.672770
Epoch 236
Validation auc = 0.672770
Epoch 237
Validation auc = 0.672770
Epoch 238
Validation auc = 0.673239
Epoch 239
Loss = 1.1691e-04, PNorm = 51.8408, GNorm = 0.0062, lr_0 = 6.7200e-04
Validation auc = 0.673239
Epoch 240
Validation auc = 0.672770
Epoch 241
Validation auc = 0.672770
Epoch 242
Validation auc = 0.673239
Epoch 243
Validation auc = 0.672770
Epoch 244
Loss = 7.9639e-05, PNorm = 51.8486, GNorm = 0.0030, lr_0 = 6.6625e-04
Validation auc = 0.672770
Epoch 245
Validation auc = 0.672300
Epoch 246
Validation auc = 0.672300
Epoch 247
Validation auc = 0.672300
Epoch 248
Validation auc = 0.671831
Epoch 249
Loss = 1.1982e-04, PNorm = 51.8564, GNorm = 0.0039, lr_0 = 6.6056e-04
Validation auc = 0.671831
Epoch 250
Validation auc = 0.671831
Epoch 251
Validation auc = 0.671831
Epoch 252
Validation auc = 0.672300
Epoch 253
Validation auc = 0.672770
Epoch 254
Loss = 1.2018e-04, PNorm = 51.8638, GNorm = 0.0030, lr_0 = 6.5491e-04
Validation auc = 0.673239
Epoch 255
Validation auc = 0.672770
Epoch 256
Validation auc = 0.672770
Epoch 257
Validation auc = 0.672770
Epoch 258
Validation auc = 0.672770
Epoch 259
Loss = 5.3158e-05, PNorm = 51.8706, GNorm = 0.0021, lr_0 = 6.4931e-04
Validation auc = 0.672770
Epoch 260
Validation auc = 0.672770
Epoch 261
Validation auc = 0.672770
Epoch 262
Validation auc = 0.672770
Epoch 263
Validation auc = 0.672770
Epoch 264
Loss = 6.6512e-05, PNorm = 51.8766, GNorm = 0.0025, lr_0 = 6.4376e-04
Validation auc = 0.673239
Epoch 265
Validation auc = 0.673239
Epoch 266
Validation auc = 0.673239
Epoch 267
Validation auc = 0.674178
Epoch 268
Validation auc = 0.674178
Epoch 269
Loss = 9.0603e-05, PNorm = 51.8841, GNorm = 0.0023, lr_0 = 6.3826e-04
Validation auc = 0.673709
Epoch 270
Validation auc = 0.673709
Epoch 271
Validation auc = 0.673709
Epoch 272
Validation auc = 0.673709
Epoch 273
Validation auc = 0.673239
Epoch 274
Loss = 5.4425e-05, PNorm = 51.8915, GNorm = 0.0015, lr_0 = 6.3280e-04
Validation auc = 0.673709
Epoch 275
Validation auc = 0.673709
Epoch 276
Validation auc = 0.673709
Epoch 277
Validation auc = 0.673239
Epoch 278
Validation auc = 0.673239
Epoch 279
Loss = 5.8591e-05, PNorm = 51.8976, GNorm = 0.0019, lr_0 = 6.2739e-04
Validation auc = 0.673709
Epoch 280
Validation auc = 0.674178
Epoch 281
Validation auc = 0.674178
Epoch 282
Validation auc = 0.674178
Epoch 283
Validation auc = 0.674178
Epoch 284
Loss = 8.7828e-05, PNorm = 51.9030, GNorm = 0.0067, lr_0 = 6.2203e-04
Validation auc = 0.673239
Epoch 285
Validation auc = 0.675117
Epoch 286
Validation auc = 0.675117
Epoch 287
Validation auc = 0.674648
Epoch 288
Validation auc = 0.675587
Epoch 289
Loss = 5.4586e-05, PNorm = 51.9101, GNorm = 0.0029, lr_0 = 6.1671e-04
Validation auc = 0.676526
Epoch 290
Validation auc = 0.676526
Epoch 291
Validation auc = 0.676056
Epoch 292
Validation auc = 0.676526
Epoch 293
Validation auc = 0.676526
Epoch 294
Loss = 6.5744e-05, PNorm = 51.9174, GNorm = 0.0014, lr_0 = 6.1144e-04
Validation auc = 0.676995
Epoch 295
Validation auc = 0.676995
Epoch 296
Validation auc = 0.676995
Epoch 297
Validation auc = 0.677465
Epoch 298
Validation auc = 0.676995
Epoch 299
Loss = 3.8274e-05, PNorm = 51.9234, GNorm = 0.0017, lr_0 = 6.0621e-04
Validation auc = 0.676995
Model 0 best validation auc = 0.760563 on epoch 16
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test auc = 0.835039
Ensemble test auc = 0.835039
10-fold cross validation
	Seed 0 ==> test auc = 0.874172
	Seed 1 ==> test auc = 0.865744
	Seed 2 ==> test auc = 0.928356
	Seed 3 ==> test auc = 0.782661
	Seed 4 ==> test auc = 0.838049
	Seed 5 ==> test auc = 0.925346
	Seed 6 ==> test auc = 0.877182
	Seed 7 ==> test auc = 0.790488
	Seed 8 ==> test auc = 0.912703
	Seed 9 ==> test auc = 0.835039
Overall test auc = 0.862974 +/- 0.049070
Elapsed time = 0:03:11
